Abstract

Quantum chemical study on 2,6-bis(bromo-methyl)pyridine-A D.F.T. study

Author(s): Apoorva Dwivedi, Anoop Kumar Pandey, Bhuvaneshwari kasyap, Geeta Baghel and Abhishek Kumar Bajpai

Pyridine is miscible with water and virtually all organic solvents. It is weakly basic, and with hydrochloric acid it forms a crystalline hydrochloride salt that melts at 145–147 °C. Most chemical properties of pyridine are typical of a heteroaromatic compound. In organic reactions, pyridine behaves both as a tertiary amine, undergoing protonation, alkylation, acylation, and N-oxidation at the nitrogen atom, and as an aromatic compound, undergoing nucleophilic substitutions. So we have done a vibrational spectroscopic investigation on 2, 6 Bis (Bromo-methyl) Pyridine which is a derivative of benzonitrile. The optimized geometry of the 2, 6 Bis (Bromo-methyl) Pyridine molecule has been determined by the method of density functional theory (DFT). For both geometry and total energy, it has been combined with B3LYP functional having 6-311 g (d, p) as the basis set. Using this optimized structure, we have calculated the infrared wave numbers, which are very useful in absence of experimental data. On Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of 2, 6 Bis (Bromo-methyl) Pyridine. A complete assignment has been done with theoretical IR spectra.

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