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

2002; Elsevier BV; Volume: 6; Issue: 2 Linguagem: Inglês

10.1016/s1387-7003(02)00704-9

1879-0259

José R. B. Gomes, Manuel A.V. Ribeiro da Silva,

Crystallography and molecular interactions

Abstract 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 -CuS 2 O 2 geometry, one resembling the X-ray experimental structure, in which the coordination polyhedron is a distorted tetrahedron, and the other with the CuS 2 O 2 moiety nearly planar, resembling the corresponding ureato and a similar mercapto-β-diketone. A third minimum was found for a trans -CuS 2 O 2 conformation. The calculated energy gap between the three structures is lower than 5 kJ/mol.