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Title: Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study
Authors: Bejagam, Karteek K.
Fiorin, Giacomo
Klein, Michael L.
Balasubramanian, Sundaram
Keywords: Physical Chemistry
Chiral Amplification
Issue Date: 2014
Publisher: American Chemical Society
Citation: Bejagam, KK; Fiorin, G; Klein, ML; Balasubramanian, S, Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study. Journal of Physical Chemistry B 2014, 118 (19) 5218-5228,
Journal of Physical Chemistry B
Abstract: Supramolecular polymerization in the family of benzene-1,3,5-tricarboxamide (BTA) has been investigated using atomistic molecular dynamics (MD) simulations. Gas phase calculations using a nonpolarizable force field reproduce the cooperativity in binding energy and intermolecular structure seen in quantum chemical calculations. Both quantum chemical and force field based calculations suggest that the ground state structure of the BTA dimer contains two donor hydrogen bonds and one acceptor hydrogen bond rather than the conjectured three-donor and zero-acceptor hydrogen-bonded state. MD simulations of BTA molecules in a realistic solvent, n-nonane, demonstrate the self-assembly process. The free energy (FE) of dimerization and of solvation has been determined. The solvated dimer of BTA with hexyl tails is more stable than two monomers by about 13 kcal/mol. Furthermore, the FE of association of a BTA molecule to an oligomer exhibits a dependence on the oligomer size, which is a robust signature of cooperative self-assembly.
Description: Restricted Access
ISSN: 1520-6106
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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