Synthesis, spectroscopic investigations (FT-IR, NMR, UV-Vis, and TD-DFT), and molecular docking of (E)-1-(benzo[d][1, 3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
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- 作者：A. Therasa Alphonsa ; C. Loganathan ; S. Athavan Alias Anand ; S. Kabilan ; profdrskabilanaa@gmail.com
- 关键词：DFT ; VEDA ; MEP ; NBO ; 4ZYC ; Molecular docking
- 刊名：Journal of Molecular Structure
- 出版年：2017
- 出版时间：15 February 2017
- 年：2017
- 卷：1130
- 期：Complete
- 页码：1018-1023
- 全文大小：913 K
- 卷排序：1130
文摘
AKN was synthesized and characterized by IR, 1H, 13C NMR, UV and Mass spectroscopy. Optimized geometry, HOMO-LUMO, MEP, Polarizability, NBO and Docking were discussed. 1H and values 13C NMR chemical shifts have been compared with experimental. Theoretical IR frequencies are analyzed by TED% using VEDA 4 program. Computational technique were carried out by B3LYP/6-31G (d, p) basis set.