Electronic structure of alkoxychromium(0) carbene complexes:: A joint TD-DFT/experimental study

被引：52

作者：

Lage, Marta L. ^{[1
]}

Fernandez, Israel ^{[1
]}

Mancheno, Maria J. ^{[1
]}

Sierra, Miguel A. ^{[1
]}

机构：

[1] Univ Complutense, Fac Quim, Dept Quim Organ, E-28040 Madrid, Spain

来源：

INORGANIC CHEMISTRY | 2008年 / 47卷 / 12期

关键词：

D O I：

10.1021/ic800187r

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The joint computational (TD-DFT) experimental study of the UV-vis spectroscopy of alkoxychromium(0) carbene complexes accurately assigns the vertical transitions responsible for the observed spectra of these compounds. Both the LF and the MLCT band have a remarkably pi-pi* character, which has been demonstrated by the strong dependence of the absorptions with the donor/acceptor nature of the substituent in p-substituted styrylchromium(0) carbene complexes. The effect of the substituent is also related with the equilibrium geometry of the complexes and the occupations of the p atomic orbital of the carbene carbon atom. Additionally, the ferrocenyl moiety behaves in chromium(0) (Fischer) carbene complexes as a pi-donor group.

引用

页码：5253 / 5258

页数：6

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