Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

Abstract

Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability and Hyper-Polarizability. The electronic properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are described with the help of HOMO, LUMO composition. The UV spectra suggest that a strong excitation line occurs at 2.03 eV (160 nm) due to H-2→LUMO (30%). 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 5P4Q protein and FF score is -1051.65A.U.

Keywords

• vibrational analysis
• nbo
• nlo
• dft
• electronic properties
• pass