Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine

Faizan, M. and Alam, M.J. and Afroz, Z and Bhat, S.A. and Ahmad, S. (2018) Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 188. pp. 26-31. ISSN 13861425

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Vibrational spectra of 2-aminopyridine (2AP) have been analyzed using the vibrational self-consistence field theory (VSCF), correlated corrected vibrational self-consistence field theory (CC-VSCF) and vibrational perturbation theory (VPT2) at B3LYP/6-311G(d,p) framework. The mode-mode couplings affect the vibrational frequencies and intensities. The coupling integrals between pairs of normal modes have been obtained on the basis of quartic force field (2MR-QFF) approximation. The overtone and combination bands are also assigned in the FTIR spectrum with the help of anharmonic calculation at VPT2 method. A statistical analysis of deviations shows that estimated anharmonic frequencies are closer to the experiment over harmonic approximation. Furthermore, the anharmonic correction has also been carried out for the dimeric structure of 2AP. The fundamental vibration bands have been assigned on the basis of potential energy distribution (PED) and visual look over the animated modes. Other important molecular properties such as frontier molecular orbitals and molecular electrostatics potential mapping have also been analyzed. © 2017 Elsevier B.V.

Item Type: Article
Uncontrolled Keywords: 2-aminopyridine; CC-VSCF; FTIR; Mode-mode coupling; VPT2; VSCF
Subjects: Q Science > QC Physics
Divisions: Faculties > Faculty of Science > Department of Physics
Depositing User: AMU Library
Date Deposited: 19 Jan 2018 02:54
Last Modified: 19 Jan 2018 02:54

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