A DFT investigation of the molecular and electronic structures of 19-electron transition-metal sandwich complexes

Authors
Ogliaro, F Halet, JF Astruc, D Saillard, JY
Citation
F. Ogliaro et al., A DFT investigation of the molecular and electronic structures of 19-electron transition-metal sandwich complexes, NEW J CHEM, 24(5), 2000, pp. 257-259
Citations number
17
Categorie Soggetti
Chemistry
Journal title
NEW JOURNAL OF CHEMISTRY
ISSN journal
11440546 → ACNP
Volume
24
Issue
5
Year of publication
2000
Pages
257 - 259
Database
ISI
SICI code
1144-0546(200005)24:5<257:ADIOTM>2.0.ZU;2-S
Abstract
DFT calculations indicate that the 19-electron transition-metal complexes [ M(C5R5)(C6R6')] (R, R' = H, Me) have a metal-centered SOMO, a rather flexib le molecular structure and that in their ground state the arene ring does n ot always adopt a perfect eta(6) coordination mode.