Felaniaina Rakotondradany, H. Sleiman, M. Whitehead
Mar 31, 2007
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Journal
Journal of Molecular Structure-theochem
Abstract
A theoretical study of hydrogen-bonded supramolecular systems is described. Vibrational properties, hydrogen-bond lengths, molecular orbital wavefunctions, and density matrix analysis are used to explain the thermodynamics of the self-assembly process. The PM3 enthalpies and Gibbs free energies of formation for each optimized trans-1 and cis-2 hydrogen-bonded oligomers show that trans-azodibenzoic acid favours self-assembly into linear tapes, while cis-azodibenzoic acid should form cyclic tetramers. Electronic properties evaluate the relative stabilities of these hydrogen-bonded structures, providing a useful approach to study supramolecular structures.