Abstract
ABSTRACTStructural and thermodynamic properties of 48 trimolecular clusters containing one radicl and two protic molecules (H2O, NH3, H2O2, CH3OH, HOCl) were studied at B3LYP/6-311++G(3df,3pd) level of theory. These radical-clusters have non-cyclic structures and are stabilised via two inter-molecular hydrogen bonding interactions. The calculated enthalpies of formation of the radical-clusters were generally in the range of −30 to −50 kJ/mol. The calculated activation energies (Ea) of the intra-cluster hydrogen transfers were smaller than 70 kJ/mol. Also, structures and thermodynamics of 15 cyclic molecular clusters as well as multi-hydrogen transfers in them were investigated. The results showed that the stability of the cyclic clusters and activation energies of the multi-hydrogen transfers depend on the cluster size.
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