The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study

Abstract

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Aromatic stacking – a key step in nucleation

“…Indeed this suggestion appears to be consistent with recent reports on the solvent induced aggregation of m-aminobenzoic acid [27] and imidazole [28] for which stacking interactions play a central role. Secondly, we can make an important link between these kinetic data and the world of crystal structure prediction.…”

The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions

“…Indeed it has even been suggested that solute can aggregate in undersaturated homogenous solutions 20, into the supersaturated region. Molecular modelling studies can provide insights into solution chemistry behaviour, for example indicating that the formation of H-bonding synthons, such as the classic OH…O carboxylic acid dimer, can template the nucleation of a crystalline form from specific solutions 22,23 .…”

Prediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry

“…Dimers are the first aggregates that can form during the process of self-association and their structure often corresponds to the building unit of the crystal that grows from solution. [63][64][65][66] The chemical nature of the intermolecular interactions in the caffeine dimer (CAF) 2 can therefore be expected to control its aggregation. The rearrangement of the electronic charge of the face-to-face and face-to-back dimeric configurations found in the X-ray crystalline structure of caffeine 67,68 (Fig.…”