| dc.creator |
Pandey, Anoop Kumar |
|
| dc.creator |
Mishra, Vijay Narayan |
|
| dc.creator |
Singh, Vijay |
|
| dc.date |
2020-09-08T08:22:54Z |
|
| dc.date |
2020-09-08T08:22:54Z |
|
| dc.date |
2018 |
|
| dc.date.accessioned |
2022-10-20T13:09:16Z |
|
| dc.date.available |
2022-10-20T13:09:16Z |
|
| dc.identifier |
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. |
|
| dc.identifier |
DOI: 10.30492/ijcce.2020.33260 |
|
| dc.identifier |
http://hdl.handle.net/20.500.12661/2482 |
|
| dc.identifier.uri |
http://hdl.handle.net/20.500.12661/2482 |
|
| dc.description |
Abstract. The full-text article is available at http://www.ijcce.ac.ir/article_33260_0.html |
|
| dc.description |
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. |
|
| dc.language |
en |
|
| dc.publisher |
Iranian Research & Development Center for Chemical Industries |
|
| dc.subject |
Biological Electronic |
|
| dc.subject |
Electronic properties |
|
| dc.subject |
Optical properties |
|
| dc.subject |
NBO |
|
| dc.subject |
Polarizability |
|
| dc.subject |
Hyper-Polarizability |
|
| dc.subject |
Vibrational analysis |
|
| dc.subject |
DFT/B3LYP method |
|
| dc.title |
Biological, electronic, NLO, NBO, TDDFT and vibrational analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide |
|
| dc.type |
Article |
|