Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives
Subject Areas :Mansoureh Zahedi-Tabrizi 1 * , Maryam Bargi 2
1 - Alzahra University
2 - Alzahra University
Keywords: density functional theory, Natural bond orbital ( NBO), Intramolecular hydrogen bond, Anthranilic acid,
Abstract :
The aim of this research is investigating the geometry, intramolecular hydrogen bond and vibrational frequency of some Anthranilic acid derivatives. Some derivatives of Anthranilic acid are known as anti-inflammatory drugs. Theoretical calculations of these compounds have been analyzed by means of DFT calculations at B3LYP level by using 6-311++ G** basis set. For investigation of intramolecular hydrogen bonds natural bond orbital (NBO) analysis, natural bond analysis, natural bond order, steric effects and electron delocalization For all of the molecules were calculated. Also NMR calculations were performed for all of the compounds in order to compare the intramolecular hydrogen bond strength. Keywords: Anthranilic acid, Intramolecular hydrogen bond, Natural bond orbital ( NBO), Density functional theory.