The geometry, frequency and intensity of the vibrational bands of trans 1,2-bis(4-pyridyl)ethylen... more The geometry, frequency and intensity of the vibrational bands of trans 1,2-bis(4-pyridyl)ethylene (which is abbreviated as bpe) were obtained using the density functional theory (DFT) with the BLYP, B3LYP, B3PW91 functionals and 6-311G* basis set. The vibrational spectral data obtained from the solid phase FT-IR spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes are assigned modes based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with the calculations. Complexes of the type Zn(bpe)X 2 [where XZCl, Br, I] have been studied in the 4000-400 cm K1 region and assignments of all the observed bands were made. The analysis of the infrared spectra indicates that there is some structure-spectra correlations.
Ari an International Journal For Physical and Engineering Sciences, 1998
Vibrational spectra of four new metal (II) 4acetylpyridine halide complexes MX (4-ap) (M"Ni,Cd or... more Vibrational spectra of four new metal (II) 4acetylpyridine halide complexes MX (4-ap) (M"Ni,Cd or Zn; X"Cl; M"Cd, X"I, 4-ap"4-acetylpyridine) have been investigated. Possible structures for these complexes in the solid state are discussed.
... Ömer Çelik, a * Semra Ide, a Mustafa Kurt b and Senay Yurdakul c. a Department of Engineering... more ... Ömer Çelik, a * Semra Ide, a Mustafa Kurt b and Senay Yurdakul c. a Department of Engineering Physics, Hacettepe University, Beytepe 06532, Ankara, Turkey, b Department of Physics, Science and Art Faculty, Gazi University, Kirsehir, Turkey, and c Department of Physics ...
Two new dioxane clathrates of the form M(4-tert-bupy)2 Ni(CN)4·dioxane (M = Ni or Co) have been p... more Two new dioxane clathrates of the form M(4-tert-bupy)2 Ni(CN)4·dioxane (M = Ni or Co) have been prepared in powder form. Their spectral data were compared with those of the corresponding host complexes and found to be consistent with the host structure found in Hofmann type clathrates.
With the purpose of finding predominant tautomer among seven possible isomers of 2-hydroxyquinoxa... more With the purpose of finding predominant tautomer among seven possible isomers of 2-hydroxyquinoxaline 2-OHQ, its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-311++G ** DFT method. The infrared and Raman spectra of 2-OHQ were recorded in the regions 400-4000 cm À1 , and 50-3500 cm À1 , respectively. Vibrational wavenumbers were compared with IR, and Ra experimental data. Computational calculations at B3LYP/6-31+G ** , and 6-311G ** levels were also employed in the study of the predominant tautomeric form of 2-OHQ. To support our relative energy results we also used the QCISD method. In agreement with experimental results, our calculations show that the keto form of 2-OHQ is the most stable tautomer and the best results were obtained at B3LYP level using 6-311++G ** basis set. All the tautomeric forms of 2-OHQ were determined and optimized. Bond distances, bond angles and dihedral angles are presented. For two most stable tautomers, the calculated wavenumbers were given. In addition, two stable dimer forms of 2-hydroxyquinoxaline calculated at the B3LYP/6-31G * level. The dimer A is by 15.57 kcal mol À1 more stable than dimer B.
New Hofmann-type complexes and clathrates of the forms M(piperidine) 2 Ni(CN) 4 and M(piperidine)... more New Hofmann-type complexes and clathrates of the forms M(piperidine) 2 Ni(CN) 4 and M(piperidine) 2 Ni(CN) 4 •1.5G (M ¼ Cd, Co, Ni or Cu; G ¼ benzene) were prepared in powder form and their infrared and Raman spectra are reported. The spectral features suggest that these compounds are similar in structure to the Hofmann-type clathrates except for the copper compounds. The complex and clathrate of Cu have different spectral features in comparison with its analogues due to the Jahn-Teller effect.
Infrared spectra of M(piperidine) 2 Ni(CN) 4 .0.5G (M=Co, Ni or Cu; G= chlorobenzene, 1,2-dichlor... more Infrared spectra of M(piperidine) 2 Ni(CN) 4 .0.5G (M=Co, Ni or Cu; G= chlorobenzene, 1,2-dichlorobenzene or 1,3dichlorobenzene; M=Co or Ni; G=1,4-dichlorobenzene) compounds are reported. The piperidine molecules in the host permit the inclusion of bulky guest molecules. The spectral features suggest that the compounds are similar in structure to the Hofmann-type clathrates.
The results of an IR and Raman spectroscopic study are presented for five new di(benzimidazole) m... more The results of an IR and Raman spectroscopic study are presented for five new di(benzimidazole) metal (II) tetracyanonickelate complexes, ML2Ni(CN)4 [where M=Mn, Fe, Co, Ni or Cd; L=benzimidazole] and an IR spectroscopic study is given for new cadmium chloride complex, CdLCI2 [where L=benzimidazole]. The tetracyanonickelate complexes are analogues to the previously reported classical Hofmann-type complexes.
A novel ligand complex of Zn(II) with nicotinamide (one form of niacine) and two bromine ions wer... more A novel ligand complex of Zn(II) with nicotinamide (one form of niacine) and two bromine ions were synthesised and characterised on the basis of elemental analysis, FT-IR spectroscopy and X-ray crystallography. Crystal system is monoclinic, space group C2=c (no: 15), cell parameters are a ¼ 13.3535(9) Å , b ¼ 6.3859(7) Å , c ¼ 19.1940(19) Å , b ¼ 101.75(3)8, V ¼ 1602.5(3) Å 3 and Z ¼ 4. It has been proven that the nicotinamide ligands in the structure of the Zn(II) complex are coordinated to the metal ion with N atoms ([ZnBr 2 (na) 2 ] where na: nicotinamide).
The molecular geometry and vibrational frequencies of lepidine and 2-chlorolepidine in the ground... more The molecular geometry and vibrational frequencies of lepidine and 2-chlorolepidine in the ground state have been calculated by using the Hartree–Fock and density functional methods (B3LYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by HF that correspond to the experimental values of 2-cl-lepidine molecule were given. Comparison
ZnCl 2 (C 6 H 6 N 2 O) 2 complex was prepared and investigated. The stoichiometry of this complex... more ZnCl 2 (C 6 H 6 N 2 O) 2 complex was prepared and investigated. The stoichiometry of this complex was derived from the results of elemental analysis and infrared spectroscopic studies. The crystal and molecular structure of the complex was also crystallographically characterized, to obtain a certain structure. The Zn(II) atom is coordinated by two chloride ligands and two N atoms from the nicotinamide ligands, in a distorted tetrahedral coordination environment, with Zn±N distances 2.058(3) and 2.057(4) A Ê , Zn±Cl distances of 2.221(1) and 2.209(1) A Ê and N±Zn±N and Cl±Zn±Cl angles of 101.8(1) and 121.81(5)8, respectively.
We present a detailed analysis of the structure and infrared spectra of 2,2′-biquinoline. The vib... more We present a detailed analysis of the structure and infrared spectra of 2,2′-biquinoline. The vibrational frequencies of the 2,2′-biquinoline molecule have been analyzed using standard quantum chemical techniques. Frequencies have been calculated with HF, and DFT (BLYP, B3LYP and B3PW91) theory, using the standard 6-311G* as the basis set. The assignments of the observed bands corresponding to 2,2′-biquinoline were made
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
In this study, FT-IR spectrum of 4-(imidazol-1-yl)phenol was recorded. Its vibrational frequencie... more In this study, FT-IR spectrum of 4-(imidazol-1-yl)phenol was recorded. Its vibrational frequencies and modes were determined. Vibrational assignments were proposed with the help of B3LYP/6-311++G(d,p) level of calculations. Three possible dimeric forms of the molecule were investigated theoretically. Besides, solvent effects on the structure, vibrational frequencies, and atomic charges were studied theoretically. Water, dimethyl sulfoxide, and ethanol were the solvents considered. Experimental FT-IR spectrum in DMSO solution was recorded and compared with solid phase experimental data. DFT B3LYP combined with polarized continuum model (PCM) was employed to characterize the solvent effects.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 25, 2015
In this study where the interpretations of the experimental IR and Raman spectra recorded at room... more In this study where the interpretations of the experimental IR and Raman spectra recorded at room temperature for the ligands 5-nitroquinoline (5NQ) and 5-nitroisoquinoline (5NIQ) and also for their Zn(II) halide (halogen: chlorine, bromine, iodine) complexes were first reported, the assignments of the observed fundamental bands were achieved in the light of the vibrational spectral data and total energy distribution (TED) values calculated at B3LYP/6-311++G(d,p) and B3LYP/LANL2DZ levels of theory. The equilibrium geometrical parameters, Natural Bond Orbital (NBO) charges and frontier orbital (HOMO, LUMO) energies of these molecular structures were also calculated at the same level of theory. Comparisons over the corresponding experimental and theoretical data obtained for the title ligands and their complexes revealed that in complex form both ligands bond to Zn(II) ion through their ring nitrogen atoms and NO2 groups at the same time.
The geometry, frequency and intensity of the vibrational bands of trans 1,2-bis(4-pyridyl)ethylen... more The geometry, frequency and intensity of the vibrational bands of trans 1,2-bis(4-pyridyl)ethylene (which is abbreviated as bpe) were obtained using the density functional theory (DFT) with the BLYP, B3LYP, B3PW91 functionals and 6-311G* basis set. The vibrational spectral data obtained from the solid phase FT-IR spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes are assigned modes based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with the calculations. Complexes of the type Zn(bpe)X 2 [where XZCl, Br, I] have been studied in the 4000-400 cm K1 region and assignments of all the observed bands were made. The analysis of the infrared spectra indicates that there is some structure-spectra correlations.
Ari an International Journal For Physical and Engineering Sciences, 1998
Vibrational spectra of four new metal (II) 4acetylpyridine halide complexes MX (4-ap) (M"Ni,Cd or... more Vibrational spectra of four new metal (II) 4acetylpyridine halide complexes MX (4-ap) (M"Ni,Cd or Zn; X"Cl; M"Cd, X"I, 4-ap"4-acetylpyridine) have been investigated. Possible structures for these complexes in the solid state are discussed.
... Ömer Çelik, a * Semra Ide, a Mustafa Kurt b and Senay Yurdakul c. a Department of Engineering... more ... Ömer Çelik, a * Semra Ide, a Mustafa Kurt b and Senay Yurdakul c. a Department of Engineering Physics, Hacettepe University, Beytepe 06532, Ankara, Turkey, b Department of Physics, Science and Art Faculty, Gazi University, Kirsehir, Turkey, and c Department of Physics ...
Two new dioxane clathrates of the form M(4-tert-bupy)2 Ni(CN)4·dioxane (M = Ni or Co) have been p... more Two new dioxane clathrates of the form M(4-tert-bupy)2 Ni(CN)4·dioxane (M = Ni or Co) have been prepared in powder form. Their spectral data were compared with those of the corresponding host complexes and found to be consistent with the host structure found in Hofmann type clathrates.
With the purpose of finding predominant tautomer among seven possible isomers of 2-hydroxyquinoxa... more With the purpose of finding predominant tautomer among seven possible isomers of 2-hydroxyquinoxaline 2-OHQ, its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-311++G ** DFT method. The infrared and Raman spectra of 2-OHQ were recorded in the regions 400-4000 cm À1 , and 50-3500 cm À1 , respectively. Vibrational wavenumbers were compared with IR, and Ra experimental data. Computational calculations at B3LYP/6-31+G ** , and 6-311G ** levels were also employed in the study of the predominant tautomeric form of 2-OHQ. To support our relative energy results we also used the QCISD method. In agreement with experimental results, our calculations show that the keto form of 2-OHQ is the most stable tautomer and the best results were obtained at B3LYP level using 6-311++G ** basis set. All the tautomeric forms of 2-OHQ were determined and optimized. Bond distances, bond angles and dihedral angles are presented. For two most stable tautomers, the calculated wavenumbers were given. In addition, two stable dimer forms of 2-hydroxyquinoxaline calculated at the B3LYP/6-31G * level. The dimer A is by 15.57 kcal mol À1 more stable than dimer B.
New Hofmann-type complexes and clathrates of the forms M(piperidine) 2 Ni(CN) 4 and M(piperidine)... more New Hofmann-type complexes and clathrates of the forms M(piperidine) 2 Ni(CN) 4 and M(piperidine) 2 Ni(CN) 4 •1.5G (M ¼ Cd, Co, Ni or Cu; G ¼ benzene) were prepared in powder form and their infrared and Raman spectra are reported. The spectral features suggest that these compounds are similar in structure to the Hofmann-type clathrates except for the copper compounds. The complex and clathrate of Cu have different spectral features in comparison with its analogues due to the Jahn-Teller effect.
Infrared spectra of M(piperidine) 2 Ni(CN) 4 .0.5G (M=Co, Ni or Cu; G= chlorobenzene, 1,2-dichlor... more Infrared spectra of M(piperidine) 2 Ni(CN) 4 .0.5G (M=Co, Ni or Cu; G= chlorobenzene, 1,2-dichlorobenzene or 1,3dichlorobenzene; M=Co or Ni; G=1,4-dichlorobenzene) compounds are reported. The piperidine molecules in the host permit the inclusion of bulky guest molecules. The spectral features suggest that the compounds are similar in structure to the Hofmann-type clathrates.
The results of an IR and Raman spectroscopic study are presented for five new di(benzimidazole) m... more The results of an IR and Raman spectroscopic study are presented for five new di(benzimidazole) metal (II) tetracyanonickelate complexes, ML2Ni(CN)4 [where M=Mn, Fe, Co, Ni or Cd; L=benzimidazole] and an IR spectroscopic study is given for new cadmium chloride complex, CdLCI2 [where L=benzimidazole]. The tetracyanonickelate complexes are analogues to the previously reported classical Hofmann-type complexes.
A novel ligand complex of Zn(II) with nicotinamide (one form of niacine) and two bromine ions wer... more A novel ligand complex of Zn(II) with nicotinamide (one form of niacine) and two bromine ions were synthesised and characterised on the basis of elemental analysis, FT-IR spectroscopy and X-ray crystallography. Crystal system is monoclinic, space group C2=c (no: 15), cell parameters are a ¼ 13.3535(9) Å , b ¼ 6.3859(7) Å , c ¼ 19.1940(19) Å , b ¼ 101.75(3)8, V ¼ 1602.5(3) Å 3 and Z ¼ 4. It has been proven that the nicotinamide ligands in the structure of the Zn(II) complex are coordinated to the metal ion with N atoms ([ZnBr 2 (na) 2 ] where na: nicotinamide).
The molecular geometry and vibrational frequencies of lepidine and 2-chlorolepidine in the ground... more The molecular geometry and vibrational frequencies of lepidine and 2-chlorolepidine in the ground state have been calculated by using the Hartree–Fock and density functional methods (B3LYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by HF that correspond to the experimental values of 2-cl-lepidine molecule were given. Comparison
ZnCl 2 (C 6 H 6 N 2 O) 2 complex was prepared and investigated. The stoichiometry of this complex... more ZnCl 2 (C 6 H 6 N 2 O) 2 complex was prepared and investigated. The stoichiometry of this complex was derived from the results of elemental analysis and infrared spectroscopic studies. The crystal and molecular structure of the complex was also crystallographically characterized, to obtain a certain structure. The Zn(II) atom is coordinated by two chloride ligands and two N atoms from the nicotinamide ligands, in a distorted tetrahedral coordination environment, with Zn±N distances 2.058(3) and 2.057(4) A Ê , Zn±Cl distances of 2.221(1) and 2.209(1) A Ê and N±Zn±N and Cl±Zn±Cl angles of 101.8(1) and 121.81(5)8, respectively.
We present a detailed analysis of the structure and infrared spectra of 2,2′-biquinoline. The vib... more We present a detailed analysis of the structure and infrared spectra of 2,2′-biquinoline. The vibrational frequencies of the 2,2′-biquinoline molecule have been analyzed using standard quantum chemical techniques. Frequencies have been calculated with HF, and DFT (BLYP, B3LYP and B3PW91) theory, using the standard 6-311G* as the basis set. The assignments of the observed bands corresponding to 2,2′-biquinoline were made
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
In this study, FT-IR spectrum of 4-(imidazol-1-yl)phenol was recorded. Its vibrational frequencie... more In this study, FT-IR spectrum of 4-(imidazol-1-yl)phenol was recorded. Its vibrational frequencies and modes were determined. Vibrational assignments were proposed with the help of B3LYP/6-311++G(d,p) level of calculations. Three possible dimeric forms of the molecule were investigated theoretically. Besides, solvent effects on the structure, vibrational frequencies, and atomic charges were studied theoretically. Water, dimethyl sulfoxide, and ethanol were the solvents considered. Experimental FT-IR spectrum in DMSO solution was recorded and compared with solid phase experimental data. DFT B3LYP combined with polarized continuum model (PCM) was employed to characterize the solvent effects.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 25, 2015
In this study where the interpretations of the experimental IR and Raman spectra recorded at room... more In this study where the interpretations of the experimental IR and Raman spectra recorded at room temperature for the ligands 5-nitroquinoline (5NQ) and 5-nitroisoquinoline (5NIQ) and also for their Zn(II) halide (halogen: chlorine, bromine, iodine) complexes were first reported, the assignments of the observed fundamental bands were achieved in the light of the vibrational spectral data and total energy distribution (TED) values calculated at B3LYP/6-311++G(d,p) and B3LYP/LANL2DZ levels of theory. The equilibrium geometrical parameters, Natural Bond Orbital (NBO) charges and frontier orbital (HOMO, LUMO) energies of these molecular structures were also calculated at the same level of theory. Comparisons over the corresponding experimental and theoretical data obtained for the title ligands and their complexes revealed that in complex form both ligands bond to Zn(II) ion through their ring nitrogen atoms and NO2 groups at the same time.
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