Crystal Structure, Spectral, Electronic, NLO Studies, and Bioactivity of 3′-(1-Benzyl-5-Methyl-1H-1,2,3-Triazole-4-Carbonyl)-4′-(4-Bromophenyl)-1′-Methyl-2H-Spiro [Acenaphthylene-1,2′-Pyrrolidine]-2-One
| Autor: | Rosaline Ezhilarasi Jesudoss, Helda Malarkodi Jesudoss, Ponnuswamy Alagusundaram, Murugavel Saminathan, Dinesh Murugan |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
1 2 3-Triazole 010308 nuclear & particles physics General Physics and Astronomy Crystal structure 01 natural sciences Acenaphthylene Pyrrolidine chemistry.chemical_compound Crystallography symbols.namesake chemistry 0103 physical sciences symbols Molecule Density functional theory 010306 general physics Raman spectroscopy Natural bond orbital |
| Zdroj: | Brazilian Journal of Physics. 49:28-43 |
| ISSN: | 1678-4448 0103-9733 |
| DOI: | 10.1007/s13538-018-0613-5 |
| Popis: | The novel compound 3′-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4′-(4-bromophenyl)-1′-methyl-2H-spiro [acenaphthylene-1,2′-pyrrolidine]-2-one (BTBANP) is synthesized and characterized by FT-IR/Raman, 1H-NMR, 13C-NMR, fluorescence, UV-Vis, and single-crystal X-ray diffraction. The molecular structure of BTBANP in the ground state is optimized using density functional theory (DFT/B3LYP) method with 6-311G (d, p) basis set and compared with the experimental data. Kurtz powder technique is employed to determine the non-linear optical (NLO) effect of BTBANP and thus the charge delocalization and stability of the compound are discussed. The efficiency of second-harmonic generation (SHG) of BTBANP is 1.53 times more than that of potassium dihydrogen phosphate (KDP). DFT/B3LYP/6-311G (d, p) technique is also utilized to compute NLO, NBO, HOMO-LUMO, global chemical descriptors, and thermodynamic properties at different temperatures. The molecular docking study of BTBANP reveals good inhibitory activity against topoisomerase II and lanosterol 14 α-demethylase enzymes. |
| Databáze: | OpenAIRE |
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