Structural, spectroscopic and computational investigations on (4,6-dimethyl-benzofuran-3-yl)-acetic acid hydrazide

Abstract

The present work investigates structural and spectroscopic characteristics of (4,6-dimethyl-benzofuran-3-yl)-acetic acid hydrazide (4DBAH) through different spectroscopic methods (Infrared, Raman, and NMR) and quantum chemical computations. The quantum chemical computations are done with adequate level of theory using B3LYP from density functional with 6–311++G(d,p) basis set. Conformational analysis is performed to identify the structure corresponding to local minima and local maxima from the potential energy surface (PES).The theoretically simulated and Raman wavenumbers are compared with experimental data. The complete wavenumber assignments are accomplished by the potential energy distribution (PED) of individual vibrational modes. The experimental 1H and 13C NMR chemical shifts are investigated and then compared with computed NMR data. The AIM and NCI analysis gives more insights into the nature of different types of interactions, both attractive and repulsive nature present in the molecule. In addition, several analyses such as NBO, NLO, FMO, MEP and thermodynamic properties have also been conducted to determine the nature of the 4DBAH.