期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 954, 期 1-3, 页码 80-85出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2010.03.031
关键词
Jahn-Teller effect; Density functional theory; Tris(ethylenediamine)copper(II); Tris(ethyleneglycol)copper(II)
Density functional theory (DFT) in conjunction with the intrinsic distortion path (IDP) is employed to study the Jahn-Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II) ([Cu(en)(3)](2+)) and tris(ethyleneglycol)copper(II) ([Cu(eg)(3)](2+)) complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C-2 configurations. Although there are energy differences between the isomers of [Cu(en)(3)](2+), almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)(3)](2+) JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers. (C) 2010 Elsevier B.V. All rights reserved.
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