Abstract
Abstract The intermolecular hydrogen bond of open and cyclic dimers of the system phenol-methanol was investigated by means of the semi-empirical CNDO/2 method. These calculations suggest that the most stable dimer is open dimer I with phenol acting as a proton donor giving a hydrogen bond energy of 37.6 kJ mol−1. The cyclic dimer with a H bond of 8.8 kJ mol−1 is the least stable dimer.
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More From: Advances in Molecular Relaxation and Interaction Processes
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