4.3 Article

Quantum Mechanical Studies of Three Aromatic Halogen-Substituted Bioactive Sulfonamidobenzoxazole Compounds with Potential Light Harvesting Properties

期刊

POLYCYCLIC AROMATIC COMPOUNDS
卷 41, 期 7, 页码 1563-1579

出版社

TAYLOR & FRANCIS LTD
DOI: 10.1080/10406638.2019.1689405

关键词

Benzoxazole; DFT; DSSC; LHE; molecular docking

向作者/读者索取更多资源

The energetically stable conformation and optical properties of three organic compounds were investigated. The compounds show potential for development as inhibitor molecules of Topoisomerase II enzyme, with PTPS having potential applications in the design of new DSSCs due to its high light harvesting efficiency.
Three different organic compounds, 2-phenyl-5-(4-trifloromethyl phenyl sulfonamido) benzoxazole (PTPS), 2-(4-chlorobenzyl)-5-(2,4-dinitrophenylsulfonamido)benzoxazole (CNSB) and 2-(4-fluorobenzyl)-5-(2,4-dinitrophenylsulfonamido)benzoxazole (FBPS), were synthesized. To find their energetically stable conformation, geometry optimization was done using density functional theory with the level B3LYP/cc-pVDZ. Electron distribution of the system was studied using molecular electrostatic potential map. Different intermolecular interactions arising from hyperconjugative effect were investigated using the natural bond orbital (NBO) formalism. Nonlinear optical properties were further studied using first-order hyperpolarizability values. The three compounds may be important in the development of novel inhibitor molecules of Topoisomerase II enzyme, as lead compounds. Light harvesting efficiency of PTPS is 0.9342, which shows that it is having potential applications in the design of new DSSC's.

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。

评论

主要评分

4.3
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据