Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of ۱-benzyl-۴-formyl-۱H-pyrrole-۳-carboxamide

Biological Electronic, Optical Properties, and Vibrational Analysis of ۱-benzyl-۴-formyl-۱H-pyrrole ۳carboxamide are studied by using a combination of DFT/B۳LYP method and ۶-۳۱۱G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of ۱-benzyl-۴-formyl-۱H-pyrrole ۳carboxamide have been examined with the help of Polarizability and Hyper-Polarizability. The electronic properties of ۱-benzyl-۴-formyl-۱H-pyrrole ۳carboxamide are described with the help of HOMO, LUMO composition. The UV spectra suggest that a strong excitation line occurs at ۲.۰۳ eV (۱۶۰ nm) due to H-۲→LUMO (۳۰%). NBO analysis shows that hyper conjugative interaction energy has higher value during LP→ π*, π→ π* transitions. Several biological activities are calculated by PASS software. Docking of the molecule is performed with ۵P۴Q protein and FF score is -۱۰۵۱.۶۵A.U.

کلیدواژه ها:

Vibrational Analysis ، NBO ، NLO ، DFT ، Electronic properties ، PASS