Nanographenes have been attracting increasing attention owing to their widespread applications in... more Nanographenes have been attracting increasing attention owing to their widespread applications in organic electronics. Polycyclic aromatic hydrocarbons are popular research subjects due to their high stability, planar structure and optical spectra.
INTRODUCTION 1,2,4-Triazoles and their derivatives are important group of heterocyclic compounds.... more INTRODUCTION 1,2,4-Triazoles and their derivatives are important group of heterocyclic compounds. The biological activity of 1,2,4triazoles have been demonstrated by various studies [1,2]. The 1,2,4-triazole nucleus posses a wide range of pharmacological activities such as analgesic [3], antibacterial [4], antifungal [5], anti-inflammatory [6] and antioxidant [7] properties. Therefore, there is a continuing need for new antimicrobial agents with more selectivity and lower side effect. EXPERIMENTAL All reagents and solvents were used as purchased without further purification. Melting points were determined on a Fisher-Johns melting point apparatus and are uncorrected. Crude products were purified by column chromatography on silica gel of 60-120 mesh. IR spectra were obtained on a Perkin Elmer BX series FT-IR 5000 spectrometer using KBr pellet. 1 H NMR spectra were recorded on a Varian 300 MHz spectrometer. The chemical shifts were reported as ppm down field using TMS as an internal standard. Mass spectra were recorded on a VG-Micromass 7070H spectrometer operating at 70 eV. 5-Methyl-2-pyrazinecarboxylic acid hydrazide (2): A mixture of 5-methyl-2-pyrazinecarboxylic acid (1) (0.01 mol) and hydrazine hydrate (0.025 mol) in ethanol (20 mL) was
The present study advocates the combined experimental and computational study of metal-based amin... more The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, 1 H-NMR and 13 C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies. Global reactivity parameters estimated from FMO energy gaps signified the bioactive nature of ligands. The synthesized ligands were used for chelation with 3 d -transition metals [VO(IV), Cr(III), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] in 1 : 2 (metal : ligand) molar ratio. The spectral and magnetic results confirmed the formation of oc...
Nanographenes have been attracting increasing attention owing to their widespread applications in... more Nanographenes have been attracting increasing attention owing to their widespread applications in organic electronics. Polycyclic aromatic hydrocarbons are popular research subjects due to their high stability, planar structure and optical spectra.
INTRODUCTION 1,2,4-Triazoles and their derivatives are important group of heterocyclic compounds.... more INTRODUCTION 1,2,4-Triazoles and their derivatives are important group of heterocyclic compounds. The biological activity of 1,2,4triazoles have been demonstrated by various studies [1,2]. The 1,2,4-triazole nucleus posses a wide range of pharmacological activities such as analgesic [3], antibacterial [4], antifungal [5], anti-inflammatory [6] and antioxidant [7] properties. Therefore, there is a continuing need for new antimicrobial agents with more selectivity and lower side effect. EXPERIMENTAL All reagents and solvents were used as purchased without further purification. Melting points were determined on a Fisher-Johns melting point apparatus and are uncorrected. Crude products were purified by column chromatography on silica gel of 60-120 mesh. IR spectra were obtained on a Perkin Elmer BX series FT-IR 5000 spectrometer using KBr pellet. 1 H NMR spectra were recorded on a Varian 300 MHz spectrometer. The chemical shifts were reported as ppm down field using TMS as an internal standard. Mass spectra were recorded on a VG-Micromass 7070H spectrometer operating at 70 eV. 5-Methyl-2-pyrazinecarboxylic acid hydrazide (2): A mixture of 5-methyl-2-pyrazinecarboxylic acid (1) (0.01 mol) and hydrazine hydrate (0.025 mol) in ethanol (20 mL) was
The present study advocates the combined experimental and computational study of metal-based amin... more The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, 1 H-NMR and 13 C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies. Global reactivity parameters estimated from FMO energy gaps signified the bioactive nature of ligands. The synthesized ligands were used for chelation with 3 d -transition metals [VO(IV), Cr(III), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] in 1 : 2 (metal : ligand) molar ratio. The spectral and magnetic results confirmed the formation of oc...
Uploads
Papers by Ehsan Mughal