|
Title
|
|
|
|
Structure, bonding, and reactivity of the organometallic 1,3,2,4-dithiadiazole complex
| |
|
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
| |
|
DOI
|
|
|
|
10.1021/OM0494059
| |
|
Volume/pages
|
|
|
|
24
:5
(2005)
, p. 1004-1011
| |
|
ISI
|
|
|
|
000227098200033
| |
|
Full text (Publisher's DOI)
|
|
|
|
| |
|