Publication
Title
Structure, bonding, and reactivity of the organometallic 1,3,2,4-dithiadiazole complex $CpCoS_{2}N_{2}$
Author
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.
Language
English
Source (journal)
Organometallics / American Chemical Society. - Columbus, Ohio
Organometallics
Publication
Columbus, Ohio : 2005
ISSN
0276-7333
Volume/pages
24:5(2005), p. 1004-1011
ISI
000227098200033
Full text (Publishers DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address