Model Study of the Acid−Base Proton-Transfer Reaction of the ClH···OH2 Pair in Low-Polarity Solvents†

摘要: We present a theoretical study of model the ClH···OH2 ⇌ Cl-···HOH2+ acid−base proton-transfer reaction in nonaqueous solvents with low dielectric constants. In this low-polarity environment, both reactants and products are observable. The electronic structure pair is treated via two-state valence-bond description parametrized using combination experimental ab initio data. fundamental nature investigated particular emphasis on effects quantization proton hydrogen-bond vibrations. Vibrational wave functions these coordinates presented, along coordinate expectation values variances, placed perspective process.