The Structure of Uric Acid Dihydrate Crystals Revisited via First-Principle Methods
Raffaella Demichelis
A
A Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR) and School of Molecular and Life Science, Curtin University, GPO Box U1985, Perth, WA 6845, Australia. Email: raffaella.demichelis@curtin.edu.au
Australian Journal of Chemistry 73(10) 923-928 https://doi.org/10.1071/CH19257
Submitted: 4 June 2019 Accepted: 7 November 2019 Published: 20 March 2020
Abstract
The crystal structure of uric acid dihydrate (UAD) was reexamined using theoretical methods based on density functional theory. Different arrangements for the uric acid molecules in the structure were considered as a first attempt to investigate the disorder experimentally observed. The five possible periodic models obtained by allowing different orientations of the four molecules in the unit cell were generated and optimized; one of the monoclinic P21/c structures turns out to be the most stable and therefore the most likely, according to existing experimental evidence. The structural variations related to modifying the orientations of uric acid molecules are minor, indicating that molecules or groups of molecules could easily be incorporated into the most stable monoclinic P21/c phase in ‘flipped’ configurations without causing major distortion of the overall structure. These results contribute to explaining the reasons for the disorder observed in both natural and synthetic samples, while providing accurate data on realistic and hypothetical structures that can be used as a reference for developing new approximated models for predicting structural and crystal growth features of uric acid crystal phases.
References
[1] Kidney Health Australia, Kidney stones. Available at: https://kidney.org.au/your-kidneys/detect/kidney-stones (accessed 1 May 2019)[2] Australian Institute of Health and Welfare, Gout. Available at: https://www.aihw.gov.au/reports/chronic-musculoskeletal-conditions/gout/contents/what-is-gout (accessed 1 May 2019)
[3] A. P. Evan, E. M. Worcester, F. L. Coe, J. Williams, J. E. Lingeman, Urolithiasis 2015, 43, 19.
| Crossref | GoogleScholarGoogle Scholar | 25108546PubMed |
[4] V. N. Ratkalkar, J. G. Kleinman, Clin. Rev. Bone Miner. Metab. 2011, 9, 187.
| Crossref | GoogleScholarGoogle Scholar | 22229020PubMed |
[5] P. Friedel, J. Bergmann, R. Kleeberg, G. Schubert, Z. Kristallogr. Suppl. 2006, 23, 517.
| Crossref | GoogleScholarGoogle Scholar |
[6] M. A. Martillo, L. Nazzal, D. B. Crittenden, Curr. Rheumatol. Rep. 2014, 16, 400.
| Crossref | GoogleScholarGoogle Scholar | 24357445PubMed |
[7] J. B. Presores, J. A. Swift, Langmuir 2012, 28, 7401.
| Crossref | GoogleScholarGoogle Scholar | 22530791PubMed |
[8] M. C. Frincu, C. E. Fogarty, J. A. Swift, Langmuir 2004, 20, 6524.
| Crossref | GoogleScholarGoogle Scholar | 15274547PubMed |
[9] J. B. Presores, K. E. Cromer, C. Capacci-Daniel, J. A. Swift, Cryst. Growth Des. 2013, 13, 5162.
| Crossref | GoogleScholarGoogle Scholar |
[10] D. Bazin, M. Daudon, E. Elkaim, A. Le Bail, L. Smrčok, C. R. Chim. 2016, 19, 1535.
| Crossref | GoogleScholarGoogle Scholar |
[11] E. Dubler, G. B. Jameson, Z. Kopajtic, J. Inorg. Biochem. 1986, 26, 1.
| Crossref | GoogleScholarGoogle Scholar |
[12] G. Artioli, N. Masciocchi, E. Galli, Acta Crystallogr. 1997, B53, 498.
| Crossref | GoogleScholarGoogle Scholar |
[13] S. Parkin, H. Hope, Acta Crystallogr. 1998, B54, 339.
| Crossref | GoogleScholarGoogle Scholar |
[14] A. R. Izatulina, V. V. Gurzhiy, M. G. Krzhizhanovskaya, N. V. Chukanov, T. L. Panikorovskii, Minerals 2019, 9, 373.
| Crossref | GoogleScholarGoogle Scholar |
[15] M. D. King, T. N. Blanton, T. M. Korter, Phys. Chem. Chem. Phys. 2012, 14, 1113.
| Crossref | GoogleScholarGoogle Scholar | 22143120PubMed |
[16] J. van de Streek, M. A. Neuman, Acta Crystallogr. 2010, B66, 544.
| Crossref | GoogleScholarGoogle Scholar |
[17] B. Civalleri, K. Doll, C. M. Zicovich-Wilson, J. Phys. Chem. B 2007, 111, 26.
| Crossref | GoogleScholarGoogle Scholar | 17201425PubMed |
[18] M. De La Pierre, R. Demichelis, U. Wehrmeister, D. E. Jacob, P. Raiteri, J. D. Gale, R. Orlando, J. Phys. Chem. C 2014, 118, 27493.
| Crossref | GoogleScholarGoogle Scholar |
[19] S. Grimme, J. Comput. Chem. 2006, 27, 1787.
| Crossref | GoogleScholarGoogle Scholar | 16955487PubMed |
[20] B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano, P. Ugliengo, CrystEngComm 2008, 10, 405.
| Crossref | GoogleScholarGoogle Scholar |
[21] P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
| Crossref | GoogleScholarGoogle Scholar |
[22] W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257.
| Crossref | GoogleScholarGoogle Scholar |
[23] A. Schafer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571.
| Crossref | GoogleScholarGoogle Scholar |
[24] R. Dovesi, R. Orlando, A. Erba, C. M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M. Ferrabone, M. De La Pierre, P. D’Arco, Y. Noël, M. Causà, M. Rérat, B. Kirtman, Int. J. Quantum Chem. 2014, 114, 1287.
| Crossref | GoogleScholarGoogle Scholar |
[25] M. De La Pierre, C. Pouchan, Theor. Chem. Acc. 2018, 137, 25.
| Crossref | GoogleScholarGoogle Scholar |
[26] R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D’Arco, M. Llunell, M. Causà, Y. Noël, CRYSTAL14 User’s Manual 2014 (University of Torino: Torino).
[27] H. Ringertz, Acta Crystallogr. 1966, 20, 397.
| Crossref | GoogleScholarGoogle Scholar |
[28] M. F. Peintinger, D. Viela Oliveira, T. Bredow, J. Comput. Chem. 2013, 34, 451.
| Crossref | GoogleScholarGoogle Scholar | 23115105PubMed |
