Structure, Bonding, and Reactivity of the Organometallic 1,3,2,4-Dithiadiazole Complex CpCoS2N2
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- 作者：Joris Van Droogenbroeck ; Christian Van Alsenoy ; Stephen M. Aucott ; J. Derek Woollins ; Allen D. Hunter ; and Frank Blockhuys
- 刊名：Organometallics
- 出版年：2005
- 出版时间：February 28, 2005
- 年：2005
- 卷：24
- 期：5
- 页码：1004 - 1011
- 全文大小：201K
- 年卷期：v.24,no.5(February 28, 2005)
- ISSN：1520-6041
文摘
The bonding and spectroscopic properties of 5-(
5-cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazole (i.e., a structure having a Co-N-S-N-S five-membered ring, abbreviatedCpCoS2N2) have been studied, based on the results of theoretical calculations at the DFT/B3LYP level with the 6-311+G* basis set and on a redetermination of the single-crystalstructure and experimental NMR spectra. A description of the bonding is provided based ona combination of geometrical data, electron densities, bond orders, and valencies, and acritical evaluation of the aromaticity of the compound is given based on several aromaticitycriteria. In addition, a dipole analysis is performed and the reactive sites in this complexare located by means of atomic charges, molecular electrostatic potentials, Fukui functions,and local softnesses.
5-cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazole (i.e., a structure having a Co-N-S-N-S five-membered ring, abbreviatedCpCoS2N2) have been studied, based on the results of theoretical calculations at the DFT/B3LYP level with the 6-311+G* basis set and on a redetermination of the single-crystalstructure and experimental NMR spectra. A description of the bonding is provided based ona combination of geometrical data, electron densities, bond orders, and valencies, and acritical evaluation of the aromaticity of the compound is given based on several aromaticitycriteria. In addition, a dipole analysis is performed and the reactive sites in this complexare located by means of atomic charges, molecular electrostatic potentials, Fukui functions,and local softnesses.