Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 1

Quantum Mechanical Studies of Conformers, Molecular Structures and Vibrational Characteristics of Hetero-cyclic Organics: Nicotinic acid and 2-Fluoronicotinic acid


The stabilities, optimized molecular geometries, APT charges and vibrational characteristics for the nicotinic acid (NA) and 2-fluoronicotinic acid (2-FNA) have been studied theoretically using density functional theory (DFT) methods. The E (trans) conformers of nicotinic acid are found to be more stable and less polar than their respective Z (cis) conformers. Most of the vibrational frequencies have nearly the same magnitude for the NA and 2-FNA molecules; however, significant changes are noticed in their IR intensities, Raman activities and depolarization ratios of the Raman bands.

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