Synthesis, enzymes inhibitory properties and characterization of 2-(bis (4-aminophenyl) methyl) butan-1-ol compound: Quantum simulations, and in-silico molecular …
In this study to be presented, the BAPMB molecule was synthesized and structurally
characterized. All calculations were applied using the detailed DFT/B3LYP method with 6-
311G (d, p) and SDD depended on the stable phase geometry of the molecule. Also, various
HOMO-LUMO energy gaps, inter-orbital intramolecular interactions of the natural bond, and
electro-static surface mapping actions were also realized. The molecule was characterized
by NMR spectroscopic analysis. Besides, LC/MS data were acquired. In this analysis …
characterized. All calculations were applied using the detailed DFT/B3LYP method with 6-
311G (d, p) and SDD depended on the stable phase geometry of the molecule. Also, various
HOMO-LUMO energy gaps, inter-orbital intramolecular interactions of the natural bond, and
electro-static surface mapping actions were also realized. The molecule was characterized
by NMR spectroscopic analysis. Besides, LC/MS data were acquired. In this analysis …
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