Biological, electronic, NLO, NBO, TDDFT and vibrational analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide
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Date
2018
Journal Title
Journal ISSN
Volume Title
Publisher
Iranian Research & Development Center for Chemical Industries
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.
Description
Abstract. The full-text article is available at http://www.ijcce.ac.ir/article_33260_0.html
Keywords
Biological Electronic, Electronic properties, Optical properties, NBO, Polarizability, Hyper-Polarizability, Vibrational analysis, DFT/B3LYP method
Citation
Pandey, 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.