OBSERVING AND MODELING ENERGETICALLY CLOSE ALPHA-CARBON-HYDROGEN AND BETA-CARBON-HYDROGEN AGOSTIC INTERACTIONS IN AN ISOPROPYL TRIS(PYRAZOLYL)BORATONIOBIUM COMPLEX

Authors
JAFFART J MATHIEU R ETIENNE M MCGRADY JE EISENSTEIN O MASERAS F
Citation
J. Jaffart et al., OBSERVING AND MODELING ENERGETICALLY CLOSE ALPHA-CARBON-HYDROGEN AND BETA-CARBON-HYDROGEN AGOSTIC INTERACTIONS IN AN ISOPROPYL TRIS(PYRAZOLYL)BORATONIOBIUM COMPLEX, Chemical communications, (18), 1998, pp. 2011-2012
Citations number
28
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
18
Year of publication
1998
Pages
2011 - 2012
Database
ISI
SICI code
1359-7345(1998):18<2011:OAMECA>2.0.ZU;2-K
Abstract
An equilibrium between alpha- and beta-agostic interactions has been o bserved in TpNb(Cl)(CHMe2)(PhC=CMe) 1 [Tp* = hydridotris(3,5-dimethyl pyrazolyl)borate] while only a-agostic interactions have been observed for the analogous ethyl complex; calculations using the hybrid QM/MM method IMOMM (B3LYP:mm3) methodology properly account for the experime ntal results, and suggest that steric effects are responsible for the presence of distinct minima in the isopropyl complex.