Velraj, G. published the artcileInvestigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by experimental and theoretical approach, Synthetic Route of 133627-45-9, the main research area is chloronitropyridine chloromethylnitropyridine aminochloromethylpyridine structure vibration electronic NBO NMR analysis; 2-Chloro-4-methyl-5-nitropyridine; 2-Chloro-4-nitropyridine; 3-Amino-2-chloro-4-methylpyridine; DFT; NMR.
This study reports about the optimized mol. structures, vibrational wavenumbers, at. charges, mol. electrostatic potentials, NBO, electronic properties, 1H NMR and 13C NMR chem. shifts for the mols. 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP). Theor. calculations were performed by d. functional theory (DFT)/B3LYP method using 6-311++G (d,p) basis set. The stability and charge delocalization of the title mols. were studied by natural bond orbital (NBO) anal. Mol. electrostatic potential maps (MEP) were calculated to predict the reactive sites. The reactivity of the title compounds were investigated by HOMO-LUMO energies and global descriptors. The electronic properties of the compounds were also discussed and the transitions were found to be π → π*. In addition, the thermodn. properties were studied for the title compounds and corresponding relations between the properties and temperature were also discussed. The hyperpolarizability values (βtot) were calculated for the title compounds Hyperpolarizability value (βtot) of CMNP was found to be high and nineteen times greater than that of urea.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about Dipole moment. 133627-45-9 belongs to class pyridine-derivatives, name is 2-Chloro-4-methylpyridin-3-amine, and the molecular formula is C6H7ClN2, Synthetic Route of 133627-45-9.