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

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. Mo-lecular Docking analysis of 2TPCA with macromolecule HMG-CoA protein performed to predict the binding orientation, affinity and activity of the compounds.

Automated summary

2TPCA single crystals were grown using slow evaporation technique, and their vibrational and electronic properties were analyzed. Density functional (DFT/B3LYP) method with 6-31G** basis set was used for calculations of infrared and Raman scattering data, vibrational wavenumbers, molecular geometry, and optimal structure. The study also investigated intermolecular interactions, HOMO-LUMO, dipole moment, polarizability, first order hyperpolarizability, and molecular electrostatic potential of 2TPCA. Conformational analysis and Hirshfeld surface analysis were conducted to predict the stable structure and evaluate intermolecular interactions. The calculated band gap energy of HOMO and LUMO was used to study stability, hardness, softness, electron affinity, electronegativity, chemical potential, ionization potential, and electrophilicity of the compound. Molecular docking analysis of 2TPCA with HMG-CoA protein was performed to predict binding orientation, affinity, and activity of the compounds.