Biological, electronic, NLO, NBO, TDDFT and vibrational analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide
| dc.contributor.author | Pandey, Anoop Kumar | |
| dc.contributor.author | Mishra, Vijay Narayan | |
| dc.contributor.author | Singh, Vijay | |
| dc.date.accessioned | 2020-09-08T08:22:54Z | |
| dc.date.available | 2020-09-08T08:22:54Z | |
| dc.date.issued | 2018 | |
| dc.description | Abstract. The full-text article is available at http://www.ijcce.ac.ir/article_33260_0.html | en_US |
| dc.description.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. | en_US |
| dc.identifier.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. | en_US |
| dc.identifier.other | DOI: 10.30492/ijcce.2020.33260 | |
| dc.identifier.uri | http://hdl.handle.net/20.500.12661/2482 | |
| dc.language.iso | en | en_US |
| dc.publisher | Iranian Research & Development Center for Chemical Industries | en_US |
| dc.subject | Biological Electronic | en_US |
| dc.subject | Electronic properties | en_US |
| dc.subject | Optical properties | en_US |
| dc.subject | NBO | en_US |
| dc.subject | Polarizability | en_US |
| dc.subject | Hyper-Polarizability | en_US |
| dc.subject | Vibrational analysis | en_US |
| dc.subject | DFT/B3LYP method | en_US |
| dc.title | Biological, electronic, NLO, NBO, TDDFT and vibrational analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide | en_US |
| dc.type | Article | en_US |