Lucaioli, P;
Nauha, E;
Gimondi, I;
Price, LS;
Guo, R;
Iuzzolino, L;
Singh, I;
... Blagden, N; + view all
(2018)
Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction.
CrystEngComm
, 20
(28)
pp. 3971-3977.
10.1039/C8CE00625C.
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Abstract
A conformational polymorph (γ) of succinic acid was discovered in an attempt to purify a leucine dipeptide by cocrystallization from a methanol solution in the presence of various impurities, such as trifluoroacetic acid. The new γ form was found to have crystallized concomitantly with the most stable β form. In light of this situation, a crystal structure prediction study was undertaken to examine the polymorph landscape. These studies reveal that the γ polymorph is thermodynamically competitive with the other observed polymorphs; having a more stable folded conformation than the planar crystalline conformation in the β form, but being stabilized less by the intermolecular interactions. Simulations and experiment show that the folded conformation is dominant in solution, but that trapping long-lived crystals of the new metastable polymorph may be challenging. Thus the γ polymorph provides a stringent test of theories for predicting which thermodynamically plausible structures may be practically important polymorphs.
| Type: | Article |
|---|---|
| Title: | Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/C8CE00625C |
| Publisher version: | https://doi.org/10.1039/C8CE00625C |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10049624 |
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