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

Ali Kachmar, Marc Bénard, Marie Madeleine Rohmer, Mauro Boero, Carlo Massobrio

Research output: Contribution to journalArticle

2 Citations (Scopus)


The dynamical behavior of the [Mo12O12S 12(OH)12{O2C-(CH2) N-CO2}]2- complexes is analyzed via firstprinciples molecular dynamics simulations. Experimental X-ray data play the role of initial configurations for our search in the configuration space. We show that different stable and metastable conformers are possible, and these are thermally accessible at relatively low temperatures. This is the main outcome of our firstprinciples molecular dynamics approach in which the temperature allowing for thermal activation has been set to T = 500 K, which is consistent with the variable temperature 1H NMR spectra of these complexes in solution taken at comparable, although moderately lower, temperature. This implies that a relatively large manifold of folding configurations is available to the encapsulated guest species. Moreover, the high flexibility of both the host cage and the inserted guests allows for the accommodation of a rather wide variety of functional groups with potential applications in several fields.

Original languageEnglish
Pages (from-to)9075-9079
Number of pages5
JournalJournal of Physical Chemistry A
Issue number32
Publication statusPublished - 13 Aug 2009
Externally publishedYes


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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