Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide
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...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2020-02-01
|
| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_33260_1ed2078bf41eb80e6f5f5a65b5b502c0.pdf |