Structural characterization of the (MeSH)4 potential energy surface
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Fecha
2013-05-01
Autores
Gomez, Sara
Guerra, Doris
David, Jorge
Restrepo, Albeiro
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SPRINGER
Resumen
A random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6-311++G* * andMP2/6-311++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. © Springer-Verlag Berlin Heidelberg 2012.