Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 3349-3354 |
| Number of pages | 6 |
| Journal | CrystEngComm |
| Volume | 13 |
| Issue number | 10 |
| Early online date | 7 Apr 2011 |
| DOIs | |
| Publication status | Published - 21 May 2011 |
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Keywords
- molecular complex
- hydrogen bond
- intermolecular link
- polymorphs
- crystal growth
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Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine. / Thomas, Lynne H.; Craig, Gavin A.; Gutmann, Matthias J.; Parkin, Andrew; Shankland, Kenneth; Wilson, Chick C.
In: CrystEngComm, Vol. 13, No. 10, 21.05.2011, p. 3349-3354.Research output: Contribution to journal › Article
TY - JOUR
T1 - Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine
AU - Thomas, Lynne H.
AU - Craig, Gavin A.
AU - Gutmann, Matthias J.
AU - Parkin, Andrew
AU - Shankland, Kenneth
AU - Wilson, Chick C.
PY - 2011/5/21
Y1 - 2011/5/21
N2 - Two polymorphs of the molecular complex formed between 3-fluorobenzoic acid with 4-acetylpyridine are described and found to be based upon the same dimeric supramolecular construct. The conformational freedom around the hydrogen bond results in a 180° rotation about this intermolecular link, distinguishing the polymorphs and affecting the packing of the dimeric units. The two polymorphs are fully characterised by single crystal X-ray and neutron diffraction and quantum mechanical calculations. There is evidence of structured crystal growth defects in both polymorphic crystals via observation of diffuse scattering and a disorder model for the average structure of Form I, which can be interpreted as a mixing of the two dimer conformations. The similarity of energy of the distinct dimeric units, supporting their likely co-existence, has been verified by periodic quantum chemical calculations.
AB - Two polymorphs of the molecular complex formed between 3-fluorobenzoic acid with 4-acetylpyridine are described and found to be based upon the same dimeric supramolecular construct. The conformational freedom around the hydrogen bond results in a 180° rotation about this intermolecular link, distinguishing the polymorphs and affecting the packing of the dimeric units. The two polymorphs are fully characterised by single crystal X-ray and neutron diffraction and quantum mechanical calculations. There is evidence of structured crystal growth defects in both polymorphic crystals via observation of diffuse scattering and a disorder model for the average structure of Form I, which can be interpreted as a mixing of the two dimer conformations. The similarity of energy of the distinct dimeric units, supporting their likely co-existence, has been verified by periodic quantum chemical calculations.
KW - molecular complex
KW - hydrogen bond
KW - intermolecular link
KW - polymorphs
KW - crystal growth
U2 - 10.1039/C1CE05139C
DO - 10.1039/C1CE05139C
M3 - Article
VL - 13
SP - 3349
EP - 3354
JO - CrystEngComm
JF - CrystEngComm
SN - 1466-8033
IS - 10
ER -