Ab initio comparative study of BH4CN and BH5

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Abstract

Structure and stability of BH4CN, a possible intermediate in the BH3CN aqueous hydrolysis, were analyzed by ab initio molecular orbital calculations. With an endothermic association energy of 1.2 kcal mol-1 at the coupled cluster method with single, double, and triple excitations- (CCSD(T))/augmented correlation-consistent polarized valence-triple-ζ (aug- cc-pVTZ)//MP2/6-311++G(d,p) level, BH4CN is 1.7 kcal mol-1 less stable toward H2 loss than its BH5 analog. Due to its increased acidity conferred by the CN electron withdrawing group, BH4CN is stabilized by 6.4 kcal mol- 1 upon H2O complexation compared to only 2.9 kcal mol-1 in the case of BH5, which may be partly responsible for the enhanced stability toward acidic conditions of BH3CN- relative to BH-4. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)95-101
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume505
Issue number1-3
DOIs
StatePublished - Jun 26 2000
Externally publishedYes

Keywords

  • Ab initio calculations
  • Borohydrides
  • Cyanoborohydrides

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