ISSN:
1572-9001
Keywords:
B4H8COendo structure
;
exo structure
;
ab initio computation
;
IGLO method
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00672092
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