Title
Structure, bonding, and reactivity of the organometallic 1,3,2,4-dithiadiazole complex <tex>$CpCoS_{2}N_{2}$</tex> Structure, bonding, and reactivity of the organometallic 1,3,2,4-dithiadiazole complex <tex>$CpCoS_{2}N_{2}$</tex>
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Columbus, Ohio ,
Subject
Chemistry
Source (journal)
Organometallics
Organometallics / American Chemical Society. - Columbus, Ohio
Volume/pages
24(2005) :5 , p. 1004-1011
ISSN
0276-7333
ISI
000227098200033
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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