Title
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Structure, bonding, and reactivity of the organometallic 1,3,2,4-dithiadiazole complex
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Author
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Abstract
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The bonding and spectroscopic properties of 5-(eta(5)-cyclopentadienyl)-5-cobalta-1,3,2,4-dithiadiazole (i.e., a structure having a Co-N-S-N-S five-membered ring, abbreviated CpCoS2N2) 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-crystal structure and experimental NMR spectra. A description of the bonding is provided based on a combination of geometrical data, electron densities, bond orders, and valencies, and a critical evaluation of the aromaticity of the compound is given based on several aromaticity criteria. In addition, a dipole analysis is performed and the reactive sites in this complex are located by means of atomic charges, molecular electrostatic potentials, Fukui functions, and local softnesses. |
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Language
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English
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Source (journal)
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Organometallics / American Chemical Society. - Columbus, Ohio
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Organometallics
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Publication
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Columbus, Ohio
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2005
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ISSN
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0276-7333
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DOI
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10.1021/OM0494059
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Volume/pages
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24
:5
(2005)
, p. 1004-1011
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ISI
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000227098200033
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Full text (Publisher's DOI)
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