Journal article icon

Journal article

Observing and modelling energetically close alpha- and beta-carbon-hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex

Abstract:
An equilibrium between α- and β-agostic interactions has been observed in Tp*Nb(Cl)(CHMe2)(PhC≡CMe) 1 [Tp* = hydridotris(3,5-dimethylpyrazolyl)borate] while only α-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 experimental results, and suggest that steric effects are responsible for the presence of distinct minima in the isopropyl complex.
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1039/a805993d

Authors


Journal:
CHEMICAL COMMUNICATIONS More from this journal
Issue:
18
Pages:
2011-2012
Publication date:
1998-09-21
DOI:
EISSN:
1364-548X
ISSN:
1359-7345
Language:
English
Pubs id:
pubs:51663
UUID:
uuid:b69d3fd8-55a0-4e9d-8bd2-b98ab69aa902
Local pid:
pubs:51663
Source identifiers:
51663
Deposit date:
2012-12-19

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP