Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods
The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6–311 ++ G (d, P) basis set. Firstly the geometrical paramet...
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| Main Authors: | , , , , , |
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| Format: | article |
| Language: | EN |
| Published: |
Elsevier
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/d9b63bc2c6204e1195b2fdedc69aa8a4 |
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