Research Design

Background: Estimates of prevalence are known to be affected by the design of cross-sectional studies. A pan-European study provided an opportunity to compare the effect of two cross-sectional study designs on estimates of medicines use. Methods: A Service evaluation survey (SES) and a web-based point-prevalence study (PPS) were conducted as part of a European study of neonatal exposure to excipients. Neonatal units from all European Union countries plus Iceland, Norway, Switzerland and Serbia were invited to participate. All medicines prescribed to neonates were recorded during three-day and one-day study periods in the SES and PPS, respectively. In the PPS individual demographic and prescription data were also collected. To compare the probabilities that a particular medicine would be reported by each study multilevel mixed effects logistic regression models with crossed random effects were applied. The relationship between medicines exposure at the unit and individual levels in the PPS data was assessed using polynomial regression with square root transformation. Results: Of 31 invited countries 20 and 21 with 115 and 89 units joined the SES and PPS, respectively. Out of 5,572,859 live births in invited countries in 2010 a higher proportion was covered by units participating in the SES compared to the PPS (11% vs 6%, respectively; OR 1.89; 95% CI 1.87-1.89). A greater number of active pharmaceutical ingredients (API), manufacturers and trade names were registered in the SES compared to the PPS. High correlation between the two studies in frequency of use for each specified API was seen (R 2 = 0.86). The average probability of a department to use a given API was greater in the SES compared to the PPS (OR 2.36; 95% CI 2.05-2.73) with higher frequency of use and longer average duration of prescription further increasing the difference. The polynomial regression model described the correlation between APIs exposure on unit and individual level well (R 2 = 0.93). Conclusion: The simple data structure and longer study period of the SES resulted in improved recruitment and higher likelihood of capture for a given API. The frequency of use at the unit level appears a good surrogate of individual exposure rates.

Background: Oral clefts are one of the most common birth defects with significant medical, psychosocial, and economic ramifications. Oral clefts have a complex etiology with genetic and environmental risk factors. There are suggestive results for decreased risks of cleft occurrence and recurrence with folic acid supplements taken at preconception and during pregnancy with a stronger evidence for higher than lower doses in preventing recurrence. Yet previous studies have suffered from considerable design limitations particularly non-randomization into treatment. There is also well-documented effectiveness for folic acid in preventing neural tube defect occurrence at 0.4 mg and recurrence with 4 mg. Given the substantial burden of clefting on the individual and the family and the supportive data for the effectiveness of folic acid supplementation as well as its low cost, a randomized clinical trial of the effectiveness of high versus low dose folic acid for prevention of cleft recurrence is warranted. Methods/design: This study will assess the effect of 4 mg and 0.4 mg doses of folic acid, taken on a daily basis during preconception and up to 3 months of pregnancy by women who are at risk of having a child with nonsyndromic cleft lip with/without palate (NSCL/P), on the recurrence of NSCL/P. The total sample will include about 6,000 women (that either have NSCL/P or that have at least one child with NSCL/P) randomly assigned to the 4 mg and the 0.4 mg folic acid study groups. The study will also compare the recurrence rates of NSCL/P in the total sample of subjects, as well as the two study groups (4mg, 0.4 mg) to that of a historical control group. The study has been approved by IRBs (ethics committees) of all involved sites. Results will be disseminated through publications and presentations at scientific meetings.

During the last five years the use of acupuncture in female infertility as an adjuvant to conventional treatment in assisted reproductive technology (ART) has increased in popularity.The present paper briefly discusses clinical and experimental data on the effect of acupuncture on uterine and ovarian blood flow, as an analgesic method during ART, and on endocrine and metabolic disturbances such as

We describe a collaborative effort to create valid and reliable benchmark assessments for elementary school science. Classroom teachers, district administrators, professional developers, and assessment researchers designed assessments around a mapping of key ideas in each of four domains and the level of cognitive demand required to adequately assess the concept of interest. With few exceptions, this collaboration produced assessments and scoring rubrics of unusually high technical quality for locally developed assessments.

The primary aim of the proposed study is to examine the efficacy of an 8-month supervised, high-intensity progressive resistance training and impact loading programme in comparison with a supervised machine-based isometric exercise training programme using the bioDensity system in older men with low bone mass. We will also determine the safety and acceptability of each exercise training mode. Intervention group responses will be compared with those of a self-selected, non-randomised control sample of sex-matched and age-matched men who will follow their usual lifestyle activities for 8 months. Apparently healthy men over 50 years with low bone mass, screened for medical conditions and medications known to adversely affect bone health, will be recruited. Eligible participants will be randomly allocated to 8 months of either exercise programme with block randomisation based on presence or absence of osteoporosis medications. A twice-weekly, 30-minute, supervised exercise programme wil...

Background-African Americans are at increased risk for cardiovascular disease and cancer morbidity and mortality. Physical activity and healthy dietary practices can reduce this risk. The church is a promising setting to address health disparities, and community-based participatory research is a preferred approach.

Chronic diseases like asthma have a great impact on the everyday life of patients. Evaluation of a patient's quality of life informs us about how the patient is feeling and whether or not he or she is able to function physically, socially and emotionally. The objectives of this study were to assess the quality of life of asthmatic patients and to study the influence of age and disease severity, as independent variables, on the patient's quality of life. A 2-factor, 3-level face-centred central composite design was applied to construct a second-order polynomial model describing the effects of age and the severity on the quality of life. The second-order polynomial model was successfully applied to describe the effect of age and asthma severity with good correlation on the quality of life measured by either generic (Visual analogue scale) or disease specific (St George's Respiratory Questionnaire) instruments in the examined subjects. Our findings suggest quality of life may be used as a non-invasive patient-centred monitoring system as a guide for disease management if measured regularly.

We compared the effectiveness of two extinction interventions, extinction by omission and noncontingent delivery of reinforcement, to treat aggressive behavior with a 10-year-old boy. Before the intervention, a functional analysis revealed that aggression was maintained by positive reinforcement in the form of attention. The extinction by omission intervention consisted of ignoring aggressive behavior. Noncontingent reinforcement involved delivering attention to the boy on a fixed-time schedule. Both treatments were compared using a multielement research design. Noncontingent reinforcement produced a more rapid elimination of aggression. Additionally, the schedule of noncontingent reinforcement was gradually thinned during the intervention. Finally, both parents successfully implemented the noncontingent schedule of reinforcement independently for up to 5 weeks after treatment.

This study examines both the magnitude of and factors influencing the adoption of 13 horizontal and vertical integration and diversification strategies in a national sample of 797 U S . rural hospitals during the period 1983-1988. Using organization theory, hypotheses were posed relating environmental and market factors, geographic location, and hospital characteristics to the adoption of horizontal and vertical integration and diversification. Results indicate that only one of 13 strategies was adopted by more than 50 percent of all rural hospitals during the study period, and that most of the directional hypotheses were not confirmed using Cox's proportional hazards models. In particular, environmental and market factors were unrelated to the strategies studied. Issues of methodology and theory are discussed; however, during an historically turbulent period, both relatively l o w levels of rural hospital strategic activities and lack of predictive power of the theory suggest caution in relying heavily on a policy for rural hospital survival that is dependent on individual market-oriented strategic behavior.

Objectives: High failure rates of randomized controlled trials (RCTs) are well recognized but poorly understood. We report exploratory analyses from an adjunctive ziprasidone double-blind RCT in adults with bipolar I disorder (reported in part 1 of this article). Data collected by computer interviews and by site-based raters were analyzed to examine the impact of eligibility criteria on signal detection. Method: Clinical assessments and a remote monitoring system, including a computeradministered Young Mania Rating Scale (YMRS Comp) were used to categorize subjects as eligible or ineligible on 3 key protocol-specified eligibility criteria. Data analyses compared treatment efficacy for eligible versus ineligible subgroups. All statistical analyses reported here are exploratory. Criteria were considered "impactful" if the difference between eligible and ineligible subjects on the YMRS change scores was ≥ 1 point. Results: 504 subjects had baseline and ≥ 1 post-randomization computer-administered assessments but only 180 (35.7%) met all 3 eligibility criteria based on computer assessments. There were no statistically significant differences between treatment groups in change from baseline YMRS score on the basis of site-based rater or computer assessments. All criteria tested improved signal detection except the entry criteria excluding subjects with ≥ 25% improvement from screen to baseline. Conclusions: On the basis of computer assessments, nearly two-thirds of randomized subjects did not meet at least 1 protocolspecified eligibility criterion. These results suggest enrollment of ineligible subjects is likely to contribute to failure of acute efficacy studies.

Unique in its integration of theory and application, this comprehensive book explains survey design, implementation, data analysis, and continuing data management, including how to effectively incorporate the latest technology (e.g., SurveyMonkey and Qualtrics). Data management and analysis are demonstrated and explained through statistical software including SPSS, SAS, and Stata. In addition to helping students develop a complete understanding of survey research from start to finish, the authors also address the challenges and issues of specific disciplines.

Formal diagnostic systems (DSM-IV, ICSD, and ICD-10) do not provide adequate quantitative criteria to diagnose insomnia. This may not present a serious problem in clinical settings where extensive interviews determine the need for clinical management. However, lack of standard criteria introduce disruptive variability into the insomnia research domain. The present study reviewed two decades of psychology clinical trials for insomnia to determine common practice with regard to frequency, severity, and duration criteria for insomnia. Modal patterns established frequency (Ն3 nights a week) and duration (Ն6 months) standard criteria. We then applied four versions of severity criteria to a random sample and used sensitivity-specificity analyses to identify the most valid criterion. We found that severity of sleep onset latency or wake time after sleep onset of: (a) Ն31 min; (b) occurring Ն3 nights a week; (c) for Ն6 months are the most defensible quantitative criteria for insomnia. 

| Just as vision scientists study visual art and illusions to elucidate the workings of the visual system, so too can cognitive scientists study cognitive illusions to elucidate the underpinnings of cognition. Magic shows are a manifestation of accomplished magic performers' deep intuition for and understanding of human attention and awareness. By studying magicians and their techniques, neuroscientists can learn powerful methods to manipulate attention and awareness in the laboratory. Such methods could be exploited to directly study the behavioural and neural basis of consciousness itself, for instance through the use of brain imaging and other neural recording techniques. nATUre reVIeWs | neuroscience ADVAnCe OnlIne PUBlICATIOn | 1

The current investigation represents the first meta-analysis of the depressive realism literature. A search of this literature revealed 75 relevant studies representing 7305 participants from across the US and Canada, as well as from England, Spain, and Israel. Results generally indicated a small overall depressive realism effect (Cohen's d = −.07). Overall, however, both dysphoric/depressed individuals (d = .14) and nondysphoric/ nondepressed individuals evidenced a substantial positive bias (d = .29), with this bias being larger in nondysphoric/nondepressed individuals. Examination of potential moderator variables indicated that studies lacking an objective standard of reality (d = −.15 versus −.03, for studies possessing such a standard) and that utilize self-report measures to measure symptoms of depression (d = .16 versus −.04, for studies which utilize structured interviews) were more likely to find depressive realism effects. Methodological paradigm was also found to influence whether results consistent with depressive realism were found (d's ranged from −.09 to .14).

Background: The United Kingdom (UK), alongside other industrialised countries, is experiencing a shortage of nurses partly due to low retention rates. Job satisfaction has been highlighted as a contributing factor to intent to leave and turnover, yet this is a complex area with many elements affecting its measurement. Aim: The aim of this paper is to explore the impact of job satisfaction components on intent to leave and turnover for hospital-based nurses in order to identify the most influential factors. Methods: To achieve this, a systematic search of the literature was undertaken to identify relevant international research. Three databases (i.e. BNI, CINAHL and PsychInfo) were utilised, resulting in nine articles that met the inclusion criteria. Four recurrent themes were identified in the literature: leadership, educational attainment, pay and stress.

... Debra A. Myhill a * , Susan M. Jones a , Helen Lines a & Annabel Watson a Available online: 16 Nov 2011. ... View all references; Elley, Barham, and Wylie 197514. Elley, WB, Barham, IH, Lamb, H. and Wylie, M. 1975. The role of grammar in a secondary school curriculum. ...

Population pharmacokinetic modelling is widely used within the field of clinical pharmacology as it helps to define the sources and correlates of pharmacokinetic variability in target patient populations and their impact upon drug disposition. This review focuses on the fundamentals of population pharmacokinetic modelling and provides an overview of the commonly available software programs that perform these functions.

Bu kitap; duygusal ve davranışsal bozukluklara sahip öğrenciler hakkında bilgi sahibi olmak isteyen sınıf öğretmenleri, özel eğitim öğretmenleri ve alanda çalışan uzmanlar için hazırlanmış giriş niteliğinde bir uygulama kitabıdır. Her bir bozukluğun nedeni, tanımlanması, güncel araştırmalar ışığında verilmeye çalışılmış ve okul ortamındaki pratik uygulamalarla da anlatım zenginleştirilmiştir. Bunlara ek olarak belirli bir bozukluğun tüm yönlerine ilişkin temel yaklaşımla birlikte bilimsel olarak geliştirilmiş müdahele yöntemleri de verilmeye çalışılmıştır.

Bu kitabın alanda yeni çalışmaya başlayan öğretmenler kadar güncel verilerle desteklenen tanı koyma ve müdahele stratejilrine önem vermesi nedeniyle alanda uzun süredir çalışmakta olan öğretmenlere ve uzmanlara da yararlı olacağını düşünmekteyiz.

"1 Introduction
PRINCIPLES AND PLANNING FOR RESEARCH
2 Theoretical Perspectives and Research Methodologies
3  Selecting and Planning Research Proposals and Projects
4 Research Ethics
5 Searching, critically reviewing and using the literature
RESEARCH METHODOLOGY
6 Research design: quantitative methods
7 Research design: qualitative methods
8 Research design: using mixed methods
9 Sampling strategies
10 Designing Descriptive and analytical surveys
11 Designing Case Studies
12 Designing Evaluations
13 Action Research and Change
DATA COLLECTION METHODS
14 Collecting Primary Data: Questionnaires
15 Collecting Primary Data: Interviewing
16 Collecting Primary Data: Non-participant Observation
17 Collecting Primary Data: Ethnography and participant observation
18 Collecting Primary Data: Focus groups
19 Collecting Primary Data: Unobtrusive Measures
ANALYSIS AND REPORT WRITING
20 Secondary analysis
21 Getting started using SPSS
22 Analysing and Presenting Quantitative Data
23 Analysing and Presenting Qualitative Data
24Writing up the Research
25 Planning presentations and vivas
References
Glossary
"

Successful self-regulation is defined as the willingness to exert effort toward one's most important goals, while taking setbacks and failures as opportunities to learn, identify weaknesses and address them, and develop new strategies toward achieving those goals. Contingencies of self-worth can facilitate self-regulation because people are highly motivated to succeed and avoid failure in domains of contingency. However, because boosts in self-esteem are pleasurable and drops in self-esteem are painful, protection, maintenance, and enhancement of self-esteem can become the overriding goal. Several pitfalls for self-regulation can result, especially when tasks are difficult and failure is likely. In this article, we describe a program of research examining these self-regulation pitfalls associated with contingent self-worth and suggest that learning orientations, particularly the willingness to embrace failure for the learning it affords, foster successful self-regulation even in people with highly contingent self-esteem.

Clinical translation of research evidence is a challenge for rehabilitation clinicians. Publicly accessible and free, online educational resources that summarize research evidence can support implementation of research evidence into practice. Several online resources have been developed recently to overcome common knowledge translation barriers. The Rehabilitation Measures Database (RMD) is a free, web-based searchable database of standardized instruments that was designed to support knowledge translation. It helps clinicians select valid and sensitive instruments for screening patients, monitoring progress, and assessing rehabilitation outcomes. The RMD was developed using feedback from focus groups and beta-test participants. Since its launch in 2011, RMD use has grown to an average of 1851 hits per day from 168 countries. As of September 2013, 202 instrument summaries are viewable in the RMD. Most summaries are linked to copies of the instrument or to purchase instructions. A challenge in updating and expanding the RMD is securing the resources to ensure its future. Collaborative relationships with professional associations and graduate programs in the health sciences are critical in sustaining this resource.

Background: The aim of this study was to determine the evolution of HIV infection, gonorrhea, syphilis and lymphogranuloma venereum (LGV), and their epidemiological characteristics in Barcelona city. Methods: Population-based incidence study of all newly occurring diagnoses of HIV infection, syphilis, gonorrhea and LGV detected in Barcelona between January 2007 and December 2011. A descriptive analysis was performed. The annual incidence rates per 100,000 inhabitants were calculated by sex, sexual conduct and educational level. To estimate global sex-specific rates we used the Barcelona city census; for the calculation of rates by sexual conduct and educational level we used estimates of the Barcelona Health Interview Survey. Trends were analysed using the chi-squared test for linear trend. Results: HIV. 66.8 % of the HIV cases were men who had sex with men (MSM). The incidence rates in MSM over the study period were from 692.67/100,000 to 909.88/100,000 inh. Syphilis. 74.2 % of the syphilis cases were MSM. The incidence rates in MSM were from 224.9/100,000 to 891.97/100,000 inh. and the MSM with a university education ranged from 196.3/100,000 to 1020.8/100,000. Gonorrhea. 45.5 % of the gonorrhea cases were MSM. The incidence rates in MSM were from 164.24/100,000 to 404.79/100,000 inh. and the MSM with university education ranged from 176.7/100,000 to 530.1/100,000 inh.. Lymphogranuloma venereum (LGV). 95.3 % of the LGV cases are MSM. The incidence rates in MSM were from 24.99/100,000 to 282.99/100,000 inh. and the MSM with university education ranged from 9.3/100,000 to 265/100,000 inh. Conclusion: An increase in cases of STI was observed. These STI mainly affected MSM with a university education. Continuing to monitor changes in the epidemiology of STI, and identifying the most affected groups should permit redesigning preventive programs, with the goal of finding the most efficient way to reach these population groups.

Comparative reviews of whole-body magnetic resonance imaging (WB-MRI) and positron emission tomography/computed tomography (CT; with different radiotracers) have shown that metastasis detection in advanced cancers is more accurate than with currently used CT and bone scans. However, the ability of WB-MRI and positron emission tomography/CT to assess therapeutic benefits has not been comprehensively evaluated. There is also considerable variability in the availability and quality of WB-MRI, which is an impediment to clinical development. Expert recommendations for standardising WB-MRI scans are needed, in order to assess its performance in advanced prostate cancer (APC) clinical trials. To design recommendations that promote standardisation and diminish variations in the acquisition, interpretation, and reporting of WB-MRI scans for use in APC. An international expert panel of oncologic imagers and oncologists with clinical and research interests in APC management assessed biomarker ...

Interest in the development of functions that estimate the likelihood of an individual suffering a future cardiovascular disease (CVD) event has increased in recent times (e.g. Framingham sheets, SCORE-Systematic COronary Risk Estimation, PROCAM, etc.). However, the estimates of absolute risk may show substantial variations between different populations, because of geographical, cultural, social, behavioural and genetic differences, as well as various methodological issues related to the predictive models employed. We sought to calibrate the SCORE equations to the Greek population. We used the SCORE system that offers an estimation of total fatal CVD risk in "high" and "low" CVD risk European countries. The project pulls together a pool of datasets from 12 European countries and 2.7 million person-years of observation. A mathematical procedure to adjust the risk estimates for individual countries was applied, based on local mortality and risk factor prevalence da...

Research indicates that exercise is an efficacious intervention for depression among adults; however, little is known regarding its efficacy for preventing postpartum depression. The Healthy Mom study was a randomized controlled trial examining the efficacy of an exercise intervention for the prevention of postpartum depression. Specifically, postpartum women with a history of depression or a maternal family history of depression (n=130) were randomly assigned to a telephone-based exercise intervention or a wellness/support contact control condition each lasting six months. The exercise intervention was designed to motivate postpartum women to exercise based on Social Cognitive Theory and the Transtheoretical Model. The primary dependent variable was depression based on the Structured Clinical Diagnostic Interview (SCID). Secondary dependent variables included scores on the Edinburgh Postnatal Depression Scale, the PHQ-9, and the Perceived Stress Scale. The purpose of this paper is to describe the study design, methodology, and baseline data for this trial. Upon completion of the trial, the results will yield important information about the efficacy of exercise in preventing postpartum depression.

Background: A potential new treatment in smoking cessation and relapse prevention is nicotine vaccination which is based on active immunization against the nicotine molecule. This immunization will elicit the immune system to produce nicotine-specific antibodies that sequester nicotine in the blood stream, after inhaling tobacco products. The resulting antibody-antigen is too large to cross the blood-brain barrier and is therefore postulated to attenuate the rewarding effect of nicotine by preventing the latter from reaching its receptors in the brain and causing the release of dopamine. The aim of this paper is to describe the design of a phase IIb, multi-center, double blind, randomized, placebo controlled trial to assess the efficacy of the nicotine vaccine NicVAX W co-administered with varenicline (Champix W) and intensive counseling as an aid in smoking cessation and relapse prevention. Methods/design: Two centers will include a total of 600 smokers who are motivated to quit smoking. At week −2 these smokers will be randomized, in a 1:1 ratio, to either 6 injections of NicVAX W or placebo, both co-administered with 12-weeks of varenicline treatment, starting at week 0. The target quit day will be set after 7 days of varenicline treatment at week 1. Smokers will be followed up for 54 weeks. The primary outcome is defined as biochemically validated prolonged smoking abstinence from week 9 to 52. Secondary outcomes include safety, immunogenicity, smoking abstinence from week 37 to 52, abstinence from week 9 to 24, abstinence in the subset of subjects with the highest antibody response, and lapse/relapse rate. Discussion: This is the first study to assess the efficacy of a nicotine conjugate vaccine in combination with an evidence-based smoking cessation pharmacotherapy (varenicline) to quit smoking. Although NicVAX W is primarily designed as an aid to smoking cessation, our study is designed to explore its potential to maintain abstinence and prevent relapse. The results of this trial will give a unique insight in the potential of nicotine vaccination for relapse prevention. Trial registration: ClinicalTrials.gov: (NCT00995033)

This is the second of two special issues of AJCP on feminism and community psychology, which were developed as an initiative of the Women's Committee of the Society for Community Research and Action. The purpose of these special issues is to illustrate the commonalties shared by feminist and community approaches, ways in which each field can be used to inform the other, and the challenges and successes each field has faced in living up to its values. In Part I we presented articles that dealt with specific topics that can be usefully understood and addressed through feminist approaches. In Part II (this issue) we chose articles that investigate the role of methods in a feminist community psychology.

Background: Practitioners and policymakers need credible evidence of effectiveness to justify allocating resources to complex, expensive health programs. Investigators, however, face challenges in designing sound effectiveness and translation research with relevance for "real-world" settings.

We study the problem of multiclass classification within the framework of error correcting output codes (ECOC) using margin-based binary classifiers. Specifically, we address two important open problems in this context: decoding and model selection. The decoding problem concerns how to map the outputs of the classifiers into class codewords. In this paper we introduce a new decoding function that combines the margins through an estimate of their class conditional probabilities. Concerning model selection, we present new theoretical results bounding the leave-one-out (LOO) error of ECOC of kernel machines, which can be used to tune kernel hyperparameters. We report experiments using support vector machines as the base binary classifiers, showing the advantage of the proposed decoding function over other functions of the margin commonly used in practice.

A central commitment of current reforms in science education is that all students, regardless of culture, gender, race, and/ or socioeconomic status, are capable of understanding and doing science. The study “Bridging the Gap: Equity in Systemic Reform” assessed equity in systemic reform using a nested research design that drew on both qualitative and quantitative methodologies. As part of the study, case studies were conducted in two urban middle schools in large Ohio cities. The purpose of the case studies was to identify factors affecting equity in urban science education reform. Data were analyzed using Kahle's (1998) equity metric. That model allowed us to assess progress toward equity using a range of research-based indicators grouped into three categories critical for equitable education: access to, retention in, and achievement in quality science education. In addition, a fourth category was defined for systemic indicators of equity. Analyses indicated that the culture and climate of the case study schools differentially affected their progress toward equitable reform in science education. © 2001 John Wiley & Sons, Inc. J Res Sci Teach 38: 1130–1144, 2001

The challenge for this task force was to outline potential contributions of psychology to address the cancer problem, the second major cause of death and disability in the United States. The first section of this report provides general directions for behavioral and psychological research. These contributions span description, the study of mechanisms underlying psychological and behavioral responses, and efforts to reduce incidence, morbidity, and mortality. (For the reader unfamiliar with the literature, an accompanying article-Andersen, this issue-reviews previous accomplishments.) The present discussion is organized into disease-relevant intervals. Although the majority of topics fit within this division, certain themes (e.g., the importance of theory for the understanding and integration of empirical findings) are relevant to all. A second section addresses two important contexts for research and development: research training and funding. A final section provides a brief discussion of dissemination of psychological and behavioral findings. We have undoubtedly overlooked important topics; however, the overriding principle of this report is to provide a stimulus for discussion and future programmatic research efforts.

In this work, the vibrational spectral analysis was carried out using Raman and infrared spectroscopy in the range 100-4000 cm(-1) and 50-4000 cm(-1), respectively, for the title molecules. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on Hartee Fock (HF) and density functional theory (DFT) method and different basis sets combination. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution (PED). The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other methods. The effects due to the substitutions of methyl group and halogen bond were investigated. The results of the calculations were applied to simulated spectra of the title compounds, which show excellent agreement with observed spectra.