A theoretical study on the protonation of cycloalkanes CnH2n (n = 3 to 6)

✍ Scribed by Choi Chuck Lee; Ernst C. Hass; Craig A. Obafemi; Paul G. Mezey

• Publisher: John Wiley and Sons
• Year: 1984
• Tongue: English
• Weight: 504 KB
• Volume: 5
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540050211

✦ Synopsis

Ab initio self-consistent-field molecular orbital calculations have been carried out for the C,H,, ( n = 3 to 6) cycloakanes and various conformers of their protonated forms. The calculated protonation energies for the sequence of conformers of the protonated forms follow the experimentally observed trend. Correlations between optimum C-C-C bond angles at the protonation site and the calculated protonation energies have been observed, and these correlations may be of some use in estimating protonation energy-bond angle relations in other (strained) cyclic compounds when the central carbon atom of a C-C-C moiety is protonated.