Molecular structure and vibrational spectra of 3-and 4-amino-2-bromopyridine by density functional methods

Add time:08/10/2019    Source:sciencedirect.com

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-amino-2-bromopyridine (Compound I) and 4-amino-2-bromopyridine (Compound II) are presented. The vibrational frequencies of these compounds were obtained theoretically by DFT/B3LYP employing the 6-311G(2df,2p) basis set for optimized geometries and were compared with Fourier Transform Infrared solid phase spectra (FTIR) in the region of 400–4000 cm−1, FT-Raman spectra in the region of 100–4000 cm−1 and with solution phase spectra in the region of 400–4000 cm−1. Complete vibrational assignment, analysis and correlation of the fundamental modes for these compounds have been carried based on the potential energy distribution (PED). The vibrational harmonic frequencies were scaled using scale factors, yielding a good agreement between the experimentally recorded and the theoretically calculated values. Finally the calculated HOMO and LUMO energies are localized on the entire ring and substituents.

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