The ground state of a tetragonally compressed copper(II) complex

被引：23

作者：

Bridgeman, AJ

Halcrow, MA

Jones, M

Krausz, E

Solanki, NK

机构：

[1] Univ Chem Labs, Cambridge CB2 1EW, England

[2] Univ Leeds, Sch Chem, Leeds LS2 9JT, W Yorkshire, England

[3] Australian Natl Univ, Res Sch Chem, Canberra, ACT 2601, Australia

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 314卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(99)01106-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic spectra, non-local density functional and cellular ligand-field calculations have been used to characterize the ligand fields and ground states of two potentially Jahn-Teller compressed CuN6 octahedra containing rigid tridentate ligands. The calculations predict that one of the systems has genuinely tetragonally compressed octahedral coordination with a high barrier to elongation. This is caused by large substituents on the ligands that prevent both dynamic effects and the adoption of the more familiar elongated shape. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：176 / 181

页数：6

共 16 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].