Journal article icon

Journal article

On the origin of alpha- and beta-agostic distortions in early-transition-metal alkyl complexes

Abstract:

Density functional theory is used to explore the origins of the α- and β-C-H agostic distortions in two isomers of Tp Me2NbCl(MeC≡CPh)(i-Pr), both of which have been characterized experimentally. We first establish that our computational methodology provides a solid foundation on which to build such a model by showing that it reproduces a wide range of experimental observables, including structural, thermodynamic, and kinetic data and spin-spin coupling constants, 1JC-H, of the isopropyl liga...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1021/om701211r

Authors


Pantazis, DA More by this author
McGrady, JE More by this author
Maseras, F More by this author
Etienne, M More by this author
Journal:
ORGANOMETALLICS
Volume:
27
Issue:
6
Pages:
1128-1134
Publication date:
2008-03-24
DOI:
EISSN:
1520-6041
ISSN:
0276-7333
URN:
uuid:835b0721-8ea8-43cf-b85b-b38ceb974189
Source identifiers:
50495
Local pid:
pubs:50495
Language:
English

Terms of use


Metrics



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

TO TOP