Pandey, Anoop KumarMishra, Vijay NarayanSingh, Vijay2020-09-082020-09-082018Pandey, A. K., Mishra, V. N., & Singh, V. (2018). Biological, electronic, NLO, NBO, TDDFT and vibrational analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide. Iranian Journal of Chemistry and Chemical Engineering, 10.30492/IJCCE.2020.33260.DOI: 10.30492/ijcce.2020.33260http://hdl.handle.net/20.500.12661/2482Abstract. The full-text article is available at http://www.ijcce.ac.ir/article_33260_0.htmlBiological 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.enBiological ElectronicElectronic propertiesOptical propertiesNBOPolarizabilityHyper-PolarizabilityVibrational analysisDFT/B3LYP methodArticle