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Abstract

The semi-empirical quantum-chemical PCILO method has been used for calculation of the energy surface of the proton transfer along the O-H...N hydrogen bond in acetic acid-imidazole . 2 H₂O system. The PCILO calculations gave the energy surface with two minima. The most stable minimum corresponds to the O-H...N hydrogen bond and has been found at the distances R_H...N = 0.149 nm and R_O...N = 0.107 nm. According to the PCILO calculations the proton transfer is accompanied by significant changes in the O...N distance. The second energy minimum corresponding to the proton transfer O^-...NH⁺ complex has been found at R_H...N = 0.10 nm and R_O...N = 0.30 nm. The approximative minimum energy reaction path for the proton transfer has been calculated by the procedure developed by Muller and Brown. The calculated energy barrier represents a value 376.15 kJ/mol. The second energy minimum lies higher by 246 kJ/mol.