Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Metallaboranes with Group 8 and 9 Transition Metals. Is Accurate ab initio Molecular Orbital Calculation of Structure, Stability, and NMR Chemical Shifts Possible?
Alexander M. MebelDjamaladdin G. MusaevNobuaki KogaKeiji Morokuma
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1993 Volume 66 Issue 11 Pages 3259-3270


Ab initio MO study of structure, stability and rearrangements of nido-metallaboranes with Ir, Co, and Fe transition metals has been performed at HF and correlated MP2 levels. Reasonable agreement with experiment has been found for RHF optimized geometry of [(IrB5H8)(CO)(PH3)2] iridaborane, and the MP2 optimization improves the agreement to the maximum error of 0.035 Å. Two geometric isomers, 2- with basal Ir and 1- with apical Ir are close in energy for [(IrB5H8)(CO)(PH3)2]. NMR 11B and 1H chemical shifts calculated by the IGLO method qualitatively reproduce experimental spectra. Methods more sophisticated than MP2 would be necessary for accurate calculations of metallaboranes with first row transition metals.

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© 1993 The Chemical Society of Japan
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