| Abstract
| - The nature of the process “hydrogen atom” or “proton” transfer reaction in neutral and single positiveions of salicylic acid, o-hydroxybenzaldehyde, and salicylaldimine has been studied using the B3LYP densityfunctional method. Single-point calculations at the CCSD(T) level have also been performed. For neutral systems,the reaction corresponds to a proton transfer process coupled with an important electronic transfer, whichleads to a compound with nonzwitterionic character. A similar behavior is observed for ionized π radicalcations. In ionized σ states, however, the process is that of a hydrogen transfer. In all cases, π ionizationstrengthens the initial H-bond and favors the reaction. For some of the systems the proton transfer occursspontaneously.
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