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)

Abstract

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
Volume113
Issue number32
DOIs
Publication statusPublished - 13 Aug 2009
Externally publishedYes

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Density functional theory
density functional theory
Temperature
Molecular Dynamics Simulation
configurations
molecular dynamics
Molecular dynamics
simulation
accommodation
folding
flexibility
activation
Functional groups
nuclear magnetic resonance
temperature
Hot Temperature
Chemical activation
Nuclear magnetic resonance
X-Rays
X rays

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Conformational changes in a flexible, encapsulated dicarboxylate : Evidence from density functional theory simulations. / Kachmar, Ali; Bénard, Marc; Rohmer, Marie Madeleine; Boero, Mauro; Massobrio, Carlo.

In: Journal of Physical Chemistry A, Vol. 113, No. 32, 13.08.2009, p. 9075-9079.

Research output: Contribution to journalArticle

Kachmar, Ali ; Bénard, Marc ; Rohmer, Marie Madeleine ; Boero, Mauro ; Massobrio, Carlo. / Conformational changes in a flexible, encapsulated dicarboxylate : Evidence from density functional theory simulations. In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 32. pp. 9075-9079.
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