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Chemical Physics Letters, Vol.640, 215-218, 2015
Infrared spectroscopic investigations of cationic ethanol, propanol, and butanol
Infrared spectroscopy of the alcohol cations of ethanol, propanol, and butanol was performed to investigate their structures and hyperconjugation mechanisms. In the ethanol cation, the C-C bond hyperconjugates with the singly occupied molecular orbital (SOMO) at the oxygen atom, so that the C-C bond weakens and the bond length elongates. Multiple hyperconjugations among SOMO, the C-C bond, and the end C-H bond occur in the propanol cation and enhance the acidity of the C-H bond through the delocalization of its bonding sigma electron. The butanol cation forms the oxonium-type structure through the proton transfer from the terminal CH bond. 2015 Elsevier B.V. All rights reserved.