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Nature of M-Ga Bonds in cationic metal-gallylene complexes of iron, ruthenium, and osmium, [(η5-C5H5)(L)2M(GaX)]+: a theoretical study.

Abstract:

Density Functional Theory calculations have been performed for the cationic half-sandwich gallylene complexes of iron, ruthenium, and osmium [(η(5)-C(5)H(5))(L)(2)M(GaX)](+) (M = Fe, L = CO, PMe(3); X = Cl, Br, I, NMe(2), Mes; M = Ru, Os: L = CO, PMe(3); X = I, NMe(2), Mes) at the BP86/TZ2P/ZORA level of theory. Calculated geometric parameters for the model iron iodogallylene system [(η(5)-C(5)H(5))(Me(3)P)(2)Fe(GaI)](+) are in excellent agreement with the recently reported experimental value...

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Publication status:
Published

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Publisher copy:
10.1021/ic102217z

Authors


Pandey, KK More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Journal:
Inorganic chemistry
Volume:
50
Issue:
5
Pages:
1798-1807
Publication date:
2011-03-05
DOI:
EISSN:
1520-510X
ISSN:
0020-1669
URN:
uuid:3083a651-30ce-4fcc-b7f5-3a39f747d6ba
Source identifiers:
124543
Local pid:
pubs:124543
Language:
English

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