CHARACTERIZATION OF AGOSTIC INTERACTIONS BY A TOPOLOGICAL ANALYSIS OFEXPERIMENTAL AND THEORETICAL CHARGE-DENSITIES IN [ETTICL3(DMPE)][DMPE= 1,2-BIS(DIMETHYLPHOSPHINO)ETHANE]

Authors
SCHERER W HIERINGER W SPIEGLER M SIRSCH P MCGRADY GS DOWNS AJ HAALAND A PEDERSEN B
Citation
W. Scherer et al., CHARACTERIZATION OF AGOSTIC INTERACTIONS BY A TOPOLOGICAL ANALYSIS OFEXPERIMENTAL AND THEORETICAL CHARGE-DENSITIES IN [ETTICL3(DMPE)][DMPE= 1,2-BIS(DIMETHYLPHOSPHINO)ETHANE], Chemical communications, (22), 1998, pp. 2471-2472
Citations number
15
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
22
Year of publication
1998
Pages
2471 - 2472
Database
ISI
SICI code
1359-7345(1998):22<2471:COAIBA>2.0.ZU;2-N
Abstract
Topological analysis of the experimental and theoretical electron dens ities in [EtTiCl3(dmpe)] (dmpe Me2PCH2CH2PMe2) suggests the presence o f a (3, -1) bond critical point (CP) between titanium and the beta-ago stic hydrogen atom; the characteristic curvature in the Ti-C-alpha bon d is proposed as a more general criterion for identifying a beta-agost ic interaction.