An examination of binding motifs associated with inter-particle interactions between facetted nano-crystals of acetylsalicylic acid and ascorbic acid through the application of molecular grid-based search methods

Hammond, Robert B.; Jeck, S.; Ma, Caiyun; Pencheva, Klimentina; Auffret, Tony

doi:10.1002/jps.21758

Cited by 22 publications

(24 citation statements)

References 47 publications

(53 reference statements)

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“…The computational analysis was carried out utilizing the Cambridge Crystallographic Data Centre (CCDC) materials Mercury, 53 BIOVIA Materials Studio, 54 HABIT98 (ref. 39) and SystSearch 55,56 software. Partial atomic-charges were calculated using the semi-empirical quantum mechanics program MOPAC 57 utilizing the Austin model 1(AM1) approach.…”

Section: Computational Modelling Methodologymentioning

confidence: 99%

A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

et al. 2020

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Section: Computational Modelling Methodologymentioning

confidence: 99%

A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

et al. 2020

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“…This is the case for many industrial materials such as fuels, confectionery products, pharmaceuticals and fine chemicals. In this regard, the shape of the particle needs further quantification, in a manner which draws down on the now comparatively routine application of the molecular modelling of dimers [32,33] , clusters [34][35][36][37][38] , surfaces [30,39,40] , point defects and additives [41][42][43][44][45] action on crystallisation. Such molecular scale modelling can be expected to have an impact e.g.…”

Section: Potential For Further Model Developmentmentioning

confidence: 99%

Nucleation mechanism and kinetics from the analysis of polythermal crystallisation data: methyl stearate from kerosene solutions

et al. 2014

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“…Molecular and crystallographic modelling can be used to provide an insight into the relationship between structural aspects of molecular crystals and their resultant physical properties [3][4][5][6][7][8][9] , which can minimise the need for extensive laboratory studies. Engineering crystallography techniques often utilise atomistic force fields to calculate the strength and direction of the molecule-molecule intermolecular interactions (synthons) within the crystal structure, and in-turn to use these calculations to predict the physical properties of the crystals [10][11][12][13][14][15][16][17][18][19][20][21][22][23] . Such interactions, when considered within the bulk crystallographic lattice, can be referred to as intrinsic synthons.…”

Section: Introductionmentioning

confidence: 99%

Crystal Morphology and Interfacial Stability of RS-Ibuprofen in Relation to Its Molecular and Synthonic Structure

Nguyen

Rosbottom

Marziano

et al. 2017

Crystal Growth & Design

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The key intermolecular (synthonic) interactions, crystal morphology and surface interfacial stability of the anti-inflammatory drug RS-ibuprofen are examined in relation to its bulk crystal and surface chemistry, and to rationalise its growth behaviour as a function of the crystallisation environment. The OH…O H-bonding dimers between adjacent carboxylic acid groups are calculated to be the strongest bulk (intrinsic) synthons, with other important synthons arising due to interactions between the less-polar phenyl ring and aliphatic chain. Morphological prediction, using the attachment energy model predicts a prismatic facetted shape, in good agreement with the shape of the experimentally grown crystals from the vapour phase. Crystals grown from solution are found to have higher aspect ratios, with t hose prepared in polar protic solvents (EtOH) producing less needle-like crystals, than those prepared in less polar and aprotic solvents (toluene, acetonitrile and ethyl acetate). Though the anisotropy factors of the {011} and {002} forms are relatively similar (39.5% and 43.4% respectively), examination of the surface chemistry reveals that the most important extrinsic (surface-terminated) synthons on the capping {011} surface involve H-bonding interactions, whilst those on the side {002} surfaces mostly involve van der Waal's (vdW) interactions. This suggests that a polar, protic solvent is more likely to bind to the capping {011} surface and inhibit growth of the long axis of the needle, compared to apolar and/or aprotic solvents. A previously unreported re-entrant face is found to appear in the external crystal morphology at higher supersaturations (in the range of = 0.66-0.79), not due to twinning, which is provisionally identified as being consistent with the {112} or {012} form. Analysis of the calculated surface entropy-factors suggest that the capping {011} faces would be expected to be least smooth on the molecular level, with a higher degree of unsaturated extrinsic synthons, in comparison to the

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An examination of binding motifs associated with inter-particle interactions between facetted nano-crystals of acetylsalicylic acid and ascorbic acid through the application of molecular grid-based search methods

Cited by 22 publications

References 47 publications

A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

Nucleation mechanism and kinetics from the analysis of polythermal crystallisation data: methyl stearate from kerosene solutions

Crystal Morphology and Interfacial Stability of RS-Ibuprofen in Relation to Its Molecular and Synthonic Structure

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