Abstract
The molecular structures of theendo (1a) andexo (1b) isomers of B4H8CO have been optimized at the ab initio MP2(Full)/6-31G* level of theory. The agreement of the computed geometrical parameters with the recently published electron-diffraction (GED) data is very good, even though a number of geometrical constraints were applied in the experimental determination. The IGLO (individual gauge for localized orbitals)11B NMR chemical shifts, calculated at the II′//MP2/6-31G* level, are also in accord with experiment. The formation of1a and1b by association of B4H8 and CO is computed to be exothermic by 22.8 and 22.2 kcal/mol, respectively, at the MP2(Full)/6-31G*//MP2(Full)/6-31G* + ZPE(6-31G*) level of theory. The Lewis acid strength of B4H8 toward CO is comparable to that of BH3.
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Bühl, M., von Ragué Schleyer, P. Theoretical refinements of theendo and theexo structures of tetraborane(8) carbonyl. Struct Chem 4, 1–4 (1993). https://doi.org/10.1007/BF00672092
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DOI: https://doi.org/10.1007/BF00672092