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DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: the crucial role of the condensed phase
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Hocking, Rosalie K., Deeth, Robert J. and Hambley, Trevor W. (2007) DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: the crucial role of the condensed phase. Inorganic Chemistry, Vol.46 (No.20). pp. 8238-8244. doi:10.1021/ic701166p ISSN 0020-1669.
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Official URL: http://dx.doi.org/10.1021/ic701166p
Abstract
The experimental M-A and M-B distances in several series of [MA(n)B(m-n)]-type complexes have been studied by DFT. Many of the structural features of the series, such as trans influences and sterically induced bond elongations, are not reproduced correctly in gas-phase DFT calculations. However, the correct trends are recovered by explicitly including environmental effects via the COSMO solvation model. These observations imply that the condensed-phase environment plays a critical role in determining the geometric structure of coordination complexes. Thus, any apparently satisfactory reproduction of the condensed-phase structure by an in vacuo calculation may mask an incorrect treatment of the interplay between different ligands attached to the same metal center.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Inorganic Chemistry | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 0020-1669 | ||||
Official Date: | 1 October 2007 | ||||
Dates: |
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Volume: | Vol.46 | ||||
Number: | No.20 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 8238-8244 | ||||
DOI: | 10.1021/ic701166p | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published |
Data sourced from Thomson Reuters' Web of Knowledge
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