Document Type: Research Article
Government College Bishrampur Surajpur, Gorakhnathpur, Chhattisgarh, INDIA
Sri Ramshwaroop Mememorial Institute of Engineering and Management, Lucknow, INDIA
Department of Physics, The University of Dodoma, TANZANIA
Biological Electronic, Optical Properties and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameter of 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 Polarizibility and Hyper-Polarizibility. The electronic properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are described with help of HOMO, LUMO composition. The U/V spectra suggest that a strong excitation line occurs at 2.03eV (160nm) due to H-2→LUMO (30%). NBO analysis shows that hyperconjugative interaction energy having higher value during Lp→ π*, π→ π* transition. Several biological activities are calculated by PASS software. Docking of the molecule is performed with 5P4Q protein and FF score is -1051.65A.U.