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Conformational changes in a flexible, encapsulated dicarboxylate: evidence from density functional theory simulations

Ali Kachmar1, Marc Bénard, Marie-Madeleine Rohmer

  • 1Laboratoire de Chimie Quantique, Institut de Chimie, UMR 7177 CNRS et Université de Strasbourg, 4, rue Blaise Pascal, F-67000 Strasbourg, France.

The Journal of Physical Chemistry. A
|July 21, 2009
PubMed
Summary

First-principles molecular dynamics reveal that [Mo12O12S12(OH)12{O2C-(CH2)N-CO2}]2- complexes exhibit diverse stable and metastable configurations. These diverse molecular dynamics simulations show that these complexes are thermally accessible, indicating significant flexibility for guest encapsulation.

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