Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

Document Type: Research Article

Authors

1 Government College Bishrampur Surajpur, Gorakhnathpur, Chhattisgarh, INDIA

2 Sri Ramshwaroop Mememorial Institute of Engineering and Management, Lucknow, INDIA

3 Department of Physics, The University of Dodoma, TANZANIA

Abstract

Biological Electronic, Optical Properties and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameter of 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 Polarizibility and Hyper-Polarizibility. The electronic properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are described with help of HOMO, LUMO composition. The U/V spectra suggest that a strong excitation line occurs at 2.03eV (160nm) due to H-2→LUMO (30%). NBO analysis shows that hyperconjugative interaction energy having higher value during Lp→ π*, π→ π* transition. Several biological activities are calculated by PASS software. Docking of the molecule is performed with 5P4Q protein and FF score is -1051.65A.U.

Keywords

Main Subjects