Vibrational, electronic and reactivity insight on (5-chloro-benzofuran-3-yl)-acetic acid hydrazide: A Spectroscopic and DFT approach

Extensive quantum chemical calculation have been carried out to examine the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-Raman) and Nuclear magnetic resonance(NMR) spectra of (5-chloro-benzofuran-3-yl)-acetic acid hydrazide (5CBAH) molecule. The Gaussian computations have been carried out by DFT method using B3LYP/6-311 ++ G (d, p) basis sets. The fundamental vibrational fre-quencies and intensities of the vibrational bands are analysed with the help of optimized structure. The theoretical NMR chemical shift values have been obtained using gauge independent atomic orbital (GIAO) method. The computed band gap energy of HOMO and LUMO depicts that charge transfer existed within the molecule. The internal molecular electronic interactions and their stabilizing energies are identified by the NBO analysis. The MEP map analysis is conducted to determine the chemical reactive site of the molecule. The thermodynamic properties of the title compound are studied for different temperatures. Non-linear optical properties and Fukui activity are also performed. The electron distribution and reac-tive site on the surface of the molecule are analyzed using ELF and LOL analysis. Atoms in Molecule (AIM) analysis is used to study the nature of interactions in molecular structure and to categorize and recog-nize the bonding interactions on the basis of quantum mechanical properties. The noncovalent interaction (NCI) analysis provides the most important interaction information's such as van der Waals interactions, hydrogen bonds and steric interactions present in the molecule. (c) 2021 Elsevier B.V. All rights reserved.

Automated summary

Extensive quantum chemical calculations were conducted to analyze the FT-IR, FT-Raman, and NMR spectra of the 5CBAH molecule. Various properties such as vibrational frequencies, NMR chemical shift values, charge transfer, and reactive sites were investigated, along with thermodynamic properties, non-linear optical properties, and different molecular interactions.