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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 9, Number 3
March 20, 1988 

Bonding and Electronic Considerations in the Apex Bridged M2(OR)6Lx(μ-X) Complexes (M = Mo ; R = -t-Bu, -i-Pr ; L = Py ; x = 0 or 2 ; X = CO, SO2, HCCH, H, and Cl)
Jaejung Ko
The molecular interaction of Mo2(OR)4(μ-OR)2 unit has been studied for carbonyl and acetylene ligands by means of extended Huckel calculations. We have extended the extended Hckel calculations to unknown apex bridged Mo2(OR)6(μ-X) complexes (X = SO2H, and Cl) in order to compare the stability of the complexes. In the C2H2and H apex bridged complexes, one finds a relatively small HOMO-LUMO gap. However, both complexes are stabilized due to Jahn-Teller distortion. The stability of both complexes is comparable to that of Mo2(OR)6(CO) complex. The comparisons and predictions in the stability of known and unknown complexes are the subject of this study.
121 - 126
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