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
收藏
页码：5253 / 5258
页数：6
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