Nonempirical molecular orbital calculations on the electronic structures, preferred geometries, and relative stabilities of some C2H6N+ isomeric ions

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Abstract

Nonempirical (Gaussian ab initio) geometry optimization was performed on a number of isomeric C2NH6 + ions. Two levels of approximation (STO-3G minimal and 4-31G extended basis set) were in agreement in support of the experimental finding that the protonated Schiff-base isomers are the most stable ones on the C2NH6 + surface. In general, those ions possessing a resonance contribution with a filled octet were found to be the most stable ones. Barriers to CH3- or NH3- rotation were predicted to be nearly 1 kcal/mol irrespective of basis set. The results allowed estimation of the proton affinities of some C2NH5 isomers. The imine tautomer (CH3CH=NH) was found to be slightly more basic than the enamine (CH2=CHNH2). The estimated intrinsic basicities (4-31G calculations) were similar to that of pyridine.

Original languageEnglish (US)
Pages (from-to)76-82
Number of pages7
JournalJournal of physical chemistry
Volume80
Issue number1
DOIs
Publication statusPublished - Jan 1 1976

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All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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