期刊论文

Nie, Chang-Ming

英文

Journal of Coordination Chemistry

0095-8972

2016

69

18

2775-2784

10.1080/00958972.2016.1209657

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [11275090, 51574152]; Hunan Provincial Natural Science Foundation for Distinguished Young Scholars [2015JJ1012]; Scientific Research Fund of Hunan Provincial Education Department, ChinaHunan Provincial Education Department [12A116, 15A158]

本校为第一且通讯机构

Uranyl–salophen (U–S) complexes, as modified by unilateral benzene and coordinated with cyclohexenones substituted by methyls or fluorines in E/Z-types, were investigated using density functional theory calculations at the level of B3LYP/6–311G** basis set. The results indicated that the O of substituted cyclohexenones could coordinate with U of the asymmetric U–S complexes. When the C=C bond of cyclohexenones was located upward in the twisted salophen plane, the binding energies of the cyclohexenones to the asymmetric U–S and Wiberg bond ...