期刊
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
卷 624, 期 1, 页码 190-204出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/15421406.2015.1011494
关键词
Antimicrobial & Antifungal activities; Ab-initio & DFT calculations; UV-visible & fluorescence; Single crystal X-ray diffractions; Chalcones
资金
- UGC, New Delhi
A novel bio-organic molecule, 3-(3-chloro-4-methoxy-phenyl)-1-(4,5-dimethoxy-2-methyl phenyl) prop-2-en-1-one (I), has been synthesized and characterized by FTIR, H-1, and C-13 NMR. To understand the role of solvents, UV-vis absorption, and fluorescence study has been carried out using different solvents. The single-crystal X-ray diffraction technique has been studied to confirm the three dimensional structure of the compound and the hydrogen bond interactions involved in the stability of the structure. The ab-initio and density functional theory (DFT) are used to optimize the molecular structure. The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, frontier molecular orbitals and Mullikan charge distributions are carried out by using RHF and B3LYP methods. The synthesized compound has been screened for its antimicrobial and antifungal activities against different panel of organisms.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据