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Structural characterization of the (MeSH)4 potential energy surface |
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| Authors: | Sara Gómez Doris Guerra Jorge David Albeiro Restrepo |
| Institution: | 1. Grupo de Química–Física Teórica, Instituto de Química, Universidad de Antioquia, AA 1226, Medellín, Colombia 2. Escuela de Ciencias y Humanidades, Departamento de Ciencias básicas, Universidad Eafit, AA 3300, Medellín, Colombia |
| Abstract: | A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogen-bonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels. The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin. Cluster stabilization is not related to the number of hydrogen bonds. Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predicted. Two distinct types of hydrogen bonds are predicted for the Methanethiol tetramers |
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