Abstract
There has been much recent interest in the role of solution chemistry and in particular the importance of molecular self-assembly in the nucleation of crystalline phases. Techniques such as FTIR and NMR have highlighted the existence of solution-phase dimers which in many cases mirror the structural synthons found in the resulting macroscopic crystals. However, there are no reported examples in which this new insight into the solution phase has been linked directly to the kinetics of crystal nucleation. Here for the first time, using a combination of solution FTIR, computational chemistry, and measured crystal nucleation rate data, such a link is demonstrated for p-aminobenzoic (PABA) and benzoic acids nucleating from polar and nonpolar solvents. Solute dimerization and desolvation are found to be rate-determining processes in the overall nucleation pathway.
| Original language | English |
|---|---|
| Pages (from-to) | 2689-2696 |
| Number of pages | 8 |
| Journal | Crystal Growth and Design |
| Volume | 14 |
| Issue number | 5 |
| Early online date | 3 Apr 2014 |
| DOIs | |
| Publication status | Published - 7 May 2014 |
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Keywords
- solution chemistry
- molecular self assembly
- crystalline phases
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Revealing the roles of desolvation and molecular self-assembly in crystal nucleation from solution : benzoic and p -aminobenzoic acids. / Sullivan, R. A.; Davey, R. J.; Sadiq, G.; Dent, G.; Back, K. R.; Ter Horst, J. H.; Toroz, D.; Hammond, R. B.
In: Crystal Growth and Design , Vol. 14, No. 5, 07.05.2014, p. 2689-2696.Research output: Contribution to journal › Article
TY - JOUR
T1 - Revealing the roles of desolvation and molecular self-assembly in crystal nucleation from solution
T2 - benzoic and p -aminobenzoic acids
AU - Sullivan, R. A.
AU - Davey, R. J.
AU - Sadiq, G.
AU - Dent, G.
AU - Back, K. R.
AU - Ter Horst, J. H.
AU - Toroz, D.
AU - Hammond, R. B.
PY - 2014/5/7
Y1 - 2014/5/7
N2 - There has been much recent interest in the role of solution chemistry and in particular the importance of molecular self-assembly in the nucleation of crystalline phases. Techniques such as FTIR and NMR have highlighted the existence of solution-phase dimers which in many cases mirror the structural synthons found in the resulting macroscopic crystals. However, there are no reported examples in which this new insight into the solution phase has been linked directly to the kinetics of crystal nucleation. Here for the first time, using a combination of solution FTIR, computational chemistry, and measured crystal nucleation rate data, such a link is demonstrated for p-aminobenzoic (PABA) and benzoic acids nucleating from polar and nonpolar solvents. Solute dimerization and desolvation are found to be rate-determining processes in the overall nucleation pathway.
AB - There has been much recent interest in the role of solution chemistry and in particular the importance of molecular self-assembly in the nucleation of crystalline phases. Techniques such as FTIR and NMR have highlighted the existence of solution-phase dimers which in many cases mirror the structural synthons found in the resulting macroscopic crystals. However, there are no reported examples in which this new insight into the solution phase has been linked directly to the kinetics of crystal nucleation. Here for the first time, using a combination of solution FTIR, computational chemistry, and measured crystal nucleation rate data, such a link is demonstrated for p-aminobenzoic (PABA) and benzoic acids nucleating from polar and nonpolar solvents. Solute dimerization and desolvation are found to be rate-determining processes in the overall nucleation pathway.
KW - solution chemistry
KW - molecular self assembly
KW - crystalline phases
UR - http://www.scopus.com/inward/record.url?scp=84900307506&partnerID=8YFLogxK
U2 - 10.1021/cg500441g
DO - 10.1021/cg500441g
M3 - Article
VL - 14
SP - 2689
EP - 2696
JO - Crystal Growth and Design
JF - Crystal Growth and Design
SN - 1528-7483
IS - 5
ER -