Density functional theory study on the structure of bis(1,1-diethyl-3-benzoyl-thioureato) copper(II).: Planar or distorted tetrahedral CuS2O2 conformation?

被引：10

作者：

Gomes, JRB ^{[1
]}

da Silva, MAVR ^{[1
]}

机构：

[1] Univ Porto, Fac Ciencias, Ctr Invest Quim, P-4169007 Oporto, Portugal

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2003年 / 6卷 / 02期

关键词：

D O I：

10.1016/S1387-7003(02)00704-9

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations at the B3LYP level of theory combined with several basis sets were carried out on the structure of bis(1,1-diethyl-3-benzoyl-thioureato) copper(II). The results obtained clearly show two minima with local CiS-CuS2O2 geometry, one resembling the X-ray experimental structure, in which the coordination polyhedron is a distorted tetrahedron, and the other with the CuS2O2 moiety nearly planar, resembling the corresponding ureato and a similar mercapto-beta-diketone. A third minimum was found for a trans-CuS2O2 conformation. The calculated energy gap between the three structures is lower than 5 kJ/mol. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：149 / 153

页数：5

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