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Title: High-pressure polymorphism in L-threonine between ambient pressure and 22 GPa

Abstract

The crystal structure of L-threonine has been studied to a maximum pressure of 22.3 GPa using single-crystal X-ray and neutron powder diffraction. The data have been interpreted in the light of previous Raman spectroscopic data by Holanda et al. (J. Mol. Struct. (2015), 1092, 160–165) in which it is suggested that three phase transitions occur at ca. 2 GPa, between 8.2 and 9.2 GPa and between 14.0 and 15.5 GPa. In the first two of these transitions the crystal retains its P2 12 12 1 symmetry, in the third, although the unit cell dimensions are similar either side of the transition, the space group symmetry drops to P2 1. The ambient pressure form is labelled phase I, with the successive high-pressure forms designated I', II and III, respectively. Phases I and I' are very similar, the transition being manifested by a slight rotation of the carboxylate group. Phase II, which was found to form between 8.5 and 9.2 GPa, follows the gradual transformation of a long-range electrostatic contact becoming a hydrogen bond between 2.0 and 8.5 GPa, so that the transformation reflects a change in the way the structure accommodates compression rather than a gross change of structure. Phase III,more » which was found to form above 18.2 GPa in this work, is characterised by the bifurcation of a hydroxyl group in half of the molecules in the unit cell. Density functional theory (DFT) geometry optimisations were used to validate high-pressure structural models and PIXEL crystal lattice and intermolecular interaction energies are used to explain phase stabilities in terms of the intermolecular interactions.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4]; ORCiD logo [3];  [3]; ORCiD logo [5]; ORCiD logo [6]; ORCiD logo [7]; ORCiD logo [3]
  1. Univ. of Edinburgh, Scotland (United Kingdom); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS); Univ. of California, Santa Cruz, CA (United States)
  3. Univ. of Edinburgh, Scotland (United Kingdom)
  4. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Pulsed Neutron and Muon Facility
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  6. Daresbury Lab. (United Kingdom). Council for the Central Lab. of the Research Councils (CCLRC). Synchrotron Radiation Source
  7. Cambridge Crystallographic Data Centre; Cambridge; UK
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1580405
Grant/Contract Number:  
[AC02-05CH11231]
Resource Type:
Accepted Manuscript
Journal Name:
CrystEngComm
Additional Journal Information:
[ Journal Volume: 21; Journal Issue: 30]; Journal ID: ISSN 1466-8033
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Giordano, Nico, Beavers, Christine M., Kamenev, Konstantin V., Marshall, William G., Moggach, Stephen A., Patterson, Simon D., Teat, Simon J., Warren, John E., Wood, Peter A., and Parsons, Simon. High-pressure polymorphism in L-threonine between ambient pressure and 22 GPa. United States: N. p., 2019. Web. doi:10.1039/c9ce00388f.
Giordano, Nico, Beavers, Christine M., Kamenev, Konstantin V., Marshall, William G., Moggach, Stephen A., Patterson, Simon D., Teat, Simon J., Warren, John E., Wood, Peter A., & Parsons, Simon. High-pressure polymorphism in L-threonine between ambient pressure and 22 GPa. United States. doi:10.1039/c9ce00388f.
Giordano, Nico, Beavers, Christine M., Kamenev, Konstantin V., Marshall, William G., Moggach, Stephen A., Patterson, Simon D., Teat, Simon J., Warren, John E., Wood, Peter A., and Parsons, Simon. Thu . "High-pressure polymorphism in L-threonine between ambient pressure and 22 GPa". United States. doi:10.1039/c9ce00388f. https://www.osti.gov/servlets/purl/1580405.
@article{osti_1580405,
title = {High-pressure polymorphism in L-threonine between ambient pressure and 22 GPa},
author = {Giordano, Nico and Beavers, Christine M. and Kamenev, Konstantin V. and Marshall, William G. and Moggach, Stephen A. and Patterson, Simon D. and Teat, Simon J. and Warren, John E. and Wood, Peter A. and Parsons, Simon},
abstractNote = {The crystal structure of L-threonine has been studied to a maximum pressure of 22.3 GPa using single-crystal X-ray and neutron powder diffraction. The data have been interpreted in the light of previous Raman spectroscopic data by Holanda et al. (J. Mol. Struct. (2015), 1092, 160–165) in which it is suggested that three phase transitions occur at ca. 2 GPa, between 8.2 and 9.2 GPa and between 14.0 and 15.5 GPa. In the first two of these transitions the crystal retains its P212121 symmetry, in the third, although the unit cell dimensions are similar either side of the transition, the space group symmetry drops to P21. The ambient pressure form is labelled phase I, with the successive high-pressure forms designated I', II and III, respectively. Phases I and I' are very similar, the transition being manifested by a slight rotation of the carboxylate group. Phase II, which was found to form between 8.5 and 9.2 GPa, follows the gradual transformation of a long-range electrostatic contact becoming a hydrogen bond between 2.0 and 8.5 GPa, so that the transformation reflects a change in the way the structure accommodates compression rather than a gross change of structure. Phase III, which was found to form above 18.2 GPa in this work, is characterised by the bifurcation of a hydroxyl group in half of the molecules in the unit cell. Density functional theory (DFT) geometry optimisations were used to validate high-pressure structural models and PIXEL crystal lattice and intermolecular interaction energies are used to explain phase stabilities in terms of the intermolecular interactions.},
doi = {10.1039/c9ce00388f},
journal = {CrystEngComm},
number = [30],
volume = [21],
place = {United States},
year = {2019},
month = {5}
}

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    • Guńka, Piotr A.; Dziubek, Kamil F.; Gładysiak, Andrzej
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    • Wu, Gang; Huang, Xiaoli; Huang, Yanping
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    • DOI: 10.1021/acs.jpcc.6b11558

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    • Dawson, Alice; Allan, David R.; Belmonte, Scott A.
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