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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 17, Number 12
BKCSDE 17(12)
December 20, 1996 

Molecular Orbital Study of Bonding and Stability on Rh(Ⅰ)-Alkyne Isomers
Sung Kwon Kang*, Jin Soo Song, Jung Hyun Moon, Sock Sung Yun
Ab initio and extended Huckel calculations were carried out on the isomers of trans-RhCl(η 2-C2H2)(PH3)2 (1). Due to π-back donation in 1 complex, the rotational energy barrier of alkyne ligand is computed to be in the range of 18.6-25.2 kcal/mol at MP4 levels. The optimized hydrido-alkynyl complex (2) at ab initio level has the distorted trigonal bipyramidal structure. Vinylidene complex (3) is computed to be more stable than 1 complex by 17.1 kcal/mol at MP4//MP2 level. The stabilities of isomers show similar trend at the various level calculations, that is, EHT, MP4//HF, and MP4//MP2 levels. The optimized geometries at ab initio level are in reasonable agreement with experimental data. A detailed account of the bonding in each isomers (1-3) have been carried out in terms of orbital analyses.
1149 - 1153
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