An optimized force field for crystalline phases of resorcinol

CrystEngComm

Volumn 10, Issue 4, 2008, Pages 437-445

  Chatchawalsaisin, Jittima ^a,c   Kendrick, John ^a   Tuble, Sigrid C ^b   Anwar, Jamshed ^a  

^a UNIVERSITY OF BRADFORD   (United Kingdom)

^b FLINDERS MEDICAL CENTRE   (Australia)

^c CHULALONGKORN UNIVERSITY   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 41649103875     PISSN: 14668033     EISSN: 14668033     Source Type: Journal    
DOI: 10.1039/b716868n     Document Type: Article

References (35)

1. A. F. Wells Abnormal and modified crystal growth. Introductory paper Discuss. Faraday Soc. 1949 5 197
2. R. J. Davey B. Milisavljevic J. R. Bourne Solvent interactions at crystal surfaces: The kinetic story of α-resorcinol J. Phys. Chem. 1988 92 2032
3. M. Lahav L. Leiserowitz The effect of solvent on crystal growth and morphology Chem. Eng. Sci. 2001 56 2245
4. I. Weissbuch M. Lahav L. Leiserowitz Toward stereochemical control, monitoring, and understanding of crystal nucleation Cryst. Growth Des. 2003 3 125
5. K. Srinivasan J. N. Sherwood Asymmetric growth of alpha-resorcinol crystals: Comparison of growth from the vapor phase and from aqueous solution Cryst. Growth Des. 2005 5 1359
6. J. M. Robertson The structure of resorcinol. A quantitative X-ray investigation Proc. R. Soc. London 1936 A157 79
7. J. M. Robertson A. R. Ubbelohde A new form of resorcinol. II. Thermodynamic properties in relation to structure Proc. R. Soc. London 1938 A167 136
8. S. M. Sharma V. Vijayakumar S. K. Sikka R. Chidambaram High-pressure phase transitions in organic-solids I: Alpha-beta transition in resorcinol Pramana 1985 25 75
9. M. Yoshino K. Takahashi Y. Okuda T. Yoshizawa N. Fukushima M. Naoki Contribution of hydrogen bonds to equilibrium α-β transition of resorcinol J. Phys. Chem. A 1999 103 2775
10. S. K. Deb M. A. Rekha A. P. Roy V. Vijayakumar S. Meenakshi B. K. Godwal Raman-scattering study of high-pressure phase-transition and amorphization of resorcinol Phys. Rev. B 1993 47 11491
11. G. E. Bacon R. J. Jude Neutron-diffraction studies of salicylic-acid and alpha resorcinol Z. Kristallogr. 1973 138 19
12. G. E. Bacon E. J. Lisher A neutron powder diffraction study of deuterated alpha-resorcinol and beta-resorcinol Acta Crystallogr., Sect. B: Struct. Sci. 1980 36 1908
13. F. C. Wireko J. W. Shimon F. Frolow Z. Berkovitch-Yellin M. Lahav L Leiserowitz Effect of solvent on the growth of organic-crystals 1. The riddle of alpha-resorcinol J. Phys. Chem. 1987 91 472
14. S. Khoshkhoo J. Anwar Study of the effect of solvent on the morphology of crystals using molecular simulation: Application to alpha-resorcinol and N-n-octyl-D-gluconamide J. Chem. Soc., Faraday Trans. 1996 92 1023
15. M. Hussain J. Anwar The riddle of resorcinol crystal growth revisited: Molecular dynamics simulations of alpha-resorcinol crystal-water interface J. Am. Chem. Soc. 1999 121 8583
16. I. Weissbuch L. Leiserowitz M Lahav Self-poisoning of {011} faces of α-resorcinol crystals may explain its unidirectional growth in the vapour phase: A molecular modeling study Cryst. Growth Des. 2006 6 625
17. G. M. Day S. L. Price M. Leslie Elastic constant calculations for molecular organic crystals Cryst. Growth Des. 2001 1 13
18. T. H. Dunning Gaussian-basis sets for use in correlated molecular calculations I: The atoms boron through neon and hydrogen J. Chem. Phys. 1989 90 1007
19. M. J. Frisch et.al. Gaussian 98, Revision A.6 1998, Gaussian, Inc., Pittsburgh PA
20. J. Kendrick M. Fox Calculation and display of electrostatic potentials J. Mol. Graph. 1991 9 182
21. S. R. Cox L.-Y. Hsu D. E. Williams Nonbonded potential function models for crystalline oxohydrocarbons Acta Crystallogr., Sect. A 1981 37 293
22. D. S. Coombes S. L. Price D. J. Willock M. J. Leslie Role of electrostatic interactions in determining the crystal structures of polar organic molecules. A distributed multipole study J. Phys. Chem. 1996 100 7352
23. D. E. Williams T. L. Starr Calculation of crystal-structures of hydrocarbons by molecular packing analysis Comput. Chem. 1977 1 173
24. D. E. Williams Improved intermolecular force field for crystalline hydrocarbons containing four- or three-coordinated carbon J. Mol. Struct. 1999 486 321
25. W. D. Cornell P. Cieplak C. I. Bayly I. R. Gould K. M. Merz D. M. Ferguson D. C. Spellmeyer T. Fox J. W. Caldwell P. A. Kollman A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules J. Am. Chem. Soc. 1995 117 5179
26. N. Foloppe A. D. MacKerell All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data J. Comput. Chem. 2000 21 86
27. A. Gavezzotti G. Filippini Geometry of the intermolecular X-H⋯Y (X, Y = N, O) hydrogen-bond and the calibration of empirical hydrogen-bond potentials J. Phys. Chem. 1994 98 4831
28. S. C. Tuble, Simulation of polymorphic phase transitions in molecular crystals of resorcinol and D,L-norleucine, PhD Thesis, 2003, University of London
29. J. D. Gale GULP: A computer program for the symmetry-adapted simulation of solids J. Chem. Soc. Faraday Trans. 1997 93 629
30. M Parrinello A Rahman Crystal-structure and pair potentials - A molecular-dynamics study Phys. Rev. Lett. 1980 45 1196
31. M. Parrinello A. Rahman Polymorphic transitions in single-crystals - A new molecular-dynamics method J. Appl. Phys. 1981 52 7182
32. E. Lindahl B. Hess D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Model. 2001 7 306
33. R. Sabbah E. N. L. E. Buluku Thermodynamic analysis of 3 dihydroxybenzene isomers Can. J. Chem. 1991 69 481
34. P. Bret-Dibat A. Lichanot Thermodynamic properties of condensed-phase disubstituted benzene positional isomers Thermochim. Acta 1989 147 261
35. J. Anwar J. Chatchawalsaisin J. Kendrick Asymmetric crystal growth of α-resorcinol from the vapor phase: surface reconstruction and conformational change are the culprits Angew. Chem., Int. Ed. 2007 46 5537 5540