Synthesis, spectroscopic elucidation (FT-IR, FT-Raman, UV–vis), quantum chemical computation (PES, FMO, HOMO–LUMO, MEP, NLO, Hirshfeld) and molecular docking studies on 2-thiophenecarboxamide crystal

Abstract

2TPCA single crystals were grown by slow evaporation technique, vibrational and electronic analyses have been carried out. Density functional (DFT/B3LYP) method with 6-31G** basis set used to calculate infrared intensities and Raman scattering data, vibrational wavenumbers and to study molecular geometry, optimal structure. Inter molecular Interactions, HOMO–LUMO, dipole moment, polarizability, first order hyper polarizability, Molecular electrostatic potential studies on 2TPCAare investigated. The conformational analysis carried out to predict more stable structure of 2TPCA.Intermolecular interactions evaluated using Hirshfeld Surface analysis. The calculated band gap energy of HOMO and LUMO used to study the stability, hardness and softness, electron affinity, electro negativity, chemical potential, ionization potential, electro negativity, electrophilicity of the compound. Molecular Docking analysis of 2TPCA with macromolecule HMG-CoA protein performed to predict the binding orientation, affinity and activity of the compounds.