Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

Journal of Chemical Physics

Volumn 137, Issue 17, 2012, Pages

  Nanda, Kaushik D ^a   Beran, Gregory J O ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC COORDINATE; ATOMIC POSITIONS; FORCE FIELDS; LEVEL STRUCTURE; MANY-BODY INTERACTIONS; ORGANIC MOLECULAR CRYSTAL; PAIRWISE INTERACTION; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC MODELS; POLARIZABLE FORCE FIELD; POLARIZABLE MOLECULAR MECHANICS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS; QUANTUM-MECHANICAL TREATMENTS; ROOT-MEAN SQUARE DEVIATION; UNIT CELLS; WAVE FUNCTION METHOD;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MOLECULAR CRYSTALS; MOLECULAR MODELING; QUANTUM THEORY;

PERIODIC STRUCTURES;

ORGANIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; QUANTUM THEORY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84868676920     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4764063     Document Type: Article

References (77)

1. S. L. Price, Int. Rev. Phys. Chem. 27, 541 (2008). 10.1080/ 01442350802102387
2. T. Li and S. Feng, Pharm. Res. 23, 2326 (2006). 10.1007/s11095-006-9006-5
3. J. Kleis, B. I. Lundqvist, D. C. Langreth, and E. Schröder, Phys. Rev. B 76, 100201 (2007). 10.1103/PhysRevB.76.100201
4. M. A. Neumann and M. A. Perrin, J. Phys. Chem. B 109, 15531 (2005). 10.1021/jp050121r
5. M. A. Neumann, F. J. J. Leusen, and J. Kendrick, Angew. Chem., Int. Ed. 47, 2427 (2008). 10.1002/anie.200704247
6. B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano, and P. Ugliengo, Cryst. Eng. Comm. 10, 405 (2008). 10.1039/b715018k
7. P. G. Karamertzanis, G. M. Day, G. W. A. Welch, J. Kendrick, F. J. J. Leusen, M. A. Neumann, and S. L. Price, J. Chem. Phys. 128, 244708 (2008). 10.1063/1.2937446
8. M. Habgood, S. L. Price, G. Portalone, and S. Irrera, J. Chem. Theory Comput. 7, 2685 (2011). 10.1021/ct200354t
9. D. C. Sorescu and B. M. Rice, J. Phys. Chem. C 114, 6734 (2010). 10.1021/jp100379a
10. R. Balu, E. F. C. Byrd, and B. M. Rice, J. Phys. Chem. B 115, 803 (2011). 10.1021/jp107760k
11. F. Shimojo, Z. Wu, A. Nakano, R. K. Kalia, and P. Vashishta, J. Chem. Phys. 132, 094106 (2010). 10.1063/1.3336452
12. D. Lu, Y. Li, D. Rocca, and G. Galli, Phys. Rev. Lett. 102, 206411 (2009). 10.1103/PhysRevLett.102.206411
13. Y. Li, D. Lu, H.-V. Nguyen, and G. Galli, J. Phys. Chem. A 114, 1944 (2010). 10.1021/jp9095425
14. L. Maschio, B. Civalleri, P. Ugliengo, and A. Gavezzotti, J. Phys. Chem. A 115, 11179 (2011). 10.1021/jp203132k
15. J. Kendrick, F. J. J. Leusen, M. A. Neumann, and J. van de Streek, Chem.-Eur. J. 17, 10736 (2011). 10.1002/chem.201100689
16. N. Marom, A. Tkatchenko, S. Kapishnikov, L. Kronik, and L. Leiserowitz, Cryst. Growth Des. 11, 3332 (2011). 10.1021/cg200409d
17. B. Schatschneider, J.-J. Liang, S. Jezowski, and A. Tkatchenko, Cryst. Eng. Comm. 14, 4656 (2012). 10.1039/c2ce25321f
18. R. A. DiStasio, O. A. von Lilienfeld, and A. Tkatchenko, Collective many-body van der Waals interactions in molecular systems., Proc. Natl. Acad. Sci. U.S.A. (in press). 10.1073/pnas.1208121109
19. K. Hongo, M. A. Watson, R. S. Sanchez-Carrera, T. Iitaka, and A. Aspuru-Guzik, J. Phys. Chem. Lett. 1, 1789 (2010). 10.1021/jz100418p
20. G. J. O. Beran and K. Nanda, J. Phys. Chem. Lett. 1, 3480 (2010). 10.1021/jz101383z
21. D. Usvyat, L. Maschio, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B 76, 075102 (2007). 10.1103/PhysRevB.76.075102
22. C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, and D. Usvyat, J. Comput. Chem. 29, 2113 (2008). 10.1002/jcc.20975
23. A. Erba, C. Pisani, S. Casassa, L. Maschio, M. Schütz, and D. Usvyat, Phys. Rev. B 81, 165108 (2010). 10.1103/PhysRevB.81.165108
24. L. Maschio, D. Usvyat, M. Schütz, and B. Civalleri, J. Chem. Phys. 132, 134706 (2010). 10.1063/1.3372800
25. M. Marsman, A. Grueneis, J. Paier, and G. Kresse, J. Chem. Phys 130, 184103 (2009). 10.1063/1.3126249
26. S. Hirata and S. Iwata, J. Chem. Phys. 109, 4147 (1998). 10.1063/1.477020
27. M. S. Gordon, D. G. Fedorov, S. R. Pruitt, and L. Slipchenko, Chem. Rev. 112, 632 (2011). 10.1021/cr200093j
28. S. Wen, K. Nanda, Y. Huang, and G. J. O. Beran, Phys. Chem. Chem. Phys. 14, 7578 (2012). 10.1039/c2cp23949c
29. S. Hirata, J. Chem. Phys. 129, 204104 (2008). 10.1063/1.3021077
30. O. Sode, M. Keceli, S. Hirata, and K. Yagi, Int. J. Quantum Chem. 109, 1928 (2009). 10.1002/qua.22022
31. H. M. Netzloff and M. A. Collins, J. Chem. Phys. 127, 134113 (2007). 10.1063/1.2768534
32. M. A. Collins, J. Chem. Phys. 134, 164110 (2011). 10.1063/1.3581845
33. E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 3, 1342 (2007). 10.1021/ct700057x
34. A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. 101, 183005 (2008). 10.1103/PhysRevLett.101.183005
35. O. Bludsky, M. Rubes, and P. Soldan, Phys. Rev. B 77, 092103 (2008). 10.1103/PhysRevB.77.092103
36. D. P. O. Neill, N. L. Allan, and F. R. Manby, in Accurate Quantum Chemistry in the Condensed Phase, edited by, F. Manby, (CRC, Boca Raton, FL, 2010), pp. 163-193.
37. S. Tsuzuki, H. Orita, K. Honda, and M. Mikami, J. Phys. Chem. B 114, 6799 (2010). 10.1021/jp912028q
38. C. R. Taylor, P. J. Bygrave, J. N. Hart, N. L. Allan, and F. R. Manby, Phys. Chem. Chem. Phys. 14, 7739 (2012). 10.1039/c2cp24090d
39. C. Müller and B. Paulus, Phys. Chem. Chem. Phys. 14, 7605 (2012). 10.1039/c2cp24020c
40. G. J. O. Beran, J. Chem. Phys. 130, 164115 (2009). 10.1063/1.3121323
41. S. Wen and G. J. O. Beran, J. Chem. Theory Comput. 7, 3733 (2011). 10.1021/ct200541h
42. S. Wen and G. J. O. Beran, Cryst. Growth Des. 12, 2169 (2012). 10.1021/cg300358n
43. S. Wen and G. J. O. Beran, J. Chem. Theory Comput. 8, 2698 (2012). 10.1021/ct300484h
44. E. A. L. Gillis, M. Demireva, K. Nanda, G. J. O. Beran, E. R. Williams, and T. D. Fridgen, Phys. Chem. Chem. Phys. 14, 3304 (2012). 10.1039/c1cp22984b
45. R. Podeszwa, B. M. Rice, and K. Szalewicz, Phys. Rev. Lett. 101, 115503 (2008). 10.1103/PhysRevLett.101.115503
46. O. A. von Lilienfeld and A. Tkatchenko, J. Chem. Phys. 132, 234109 (2010). 10.1063/1.3432765
47. A. Sebetci and G. J. O. Beran, J. Chem. Theory Comput. 6, 155 (2010). 10.1021/ct900545v
48. P. Ren and J. W. Ponder, J. Phys. Chem. B 107, 5933 (2003). 10.1021/jp027815+
49. B. I. Dunlap, J. Chem. Phys. 78, 3140 (1983). 10.1063/1.445228
50. M. W. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993). 10.1016/0009-2614(93)87156-W
51. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995). 10.1016/0009-2614(95)00621-A
52. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
53. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002). 10.1063/1.1445115
54. Y. Shao, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
55. J. W. Ponder, tinker v4.2, 2004, see http://dasher.wustl.edu/tinker/, accessed January 23, 2008.
56. D. C. Liu and J. Nocedal, Math. Program. 45, 503 (1989). 10.1007/BF01589116
57. J. Kästner, J. M. Carr, T. W. Keal, W. Thiel, A. Wander, and P. Sherwood, J. Phys. Chem. A 113, 11856 (2009). 10.1021/jp9028968
58. R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich-Wilson, Z. Kristallogr. 220, 571 (2005). 10.1524/zkri.220.5.571.65065
59. 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. DArco, M. Llunell, CRYSTAL09 Users Manual (University of Torino, Torino, 2009).
60. S. Grimme, WIREs: Comput. Mol. Sci. 1, 211 (2011). 10.1002/wcms.30
61. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
62. A. Schafer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). 10.1063/1.463096
63. See supplementary material at http://dx.doi.org/10.1063/1.4764063 E-JCPSA6-137-003242 for fractional coordinates and lattice parameters for all optimized structures reported here.
64. D. Zobel, P. Luger, W. Dreissig, and T. Koritsanszky, Acta Crystallogr., Sect. B: Struct. Sci. 48, 837 (1992). 10.1107/S0108768192005433
65. W. I. F. David, R. M. Ibberson, G. A. Jeffrey, and J. R. Ruble, Physica B 181, 597 (1992). 10.1016/0921-4526(92)90406-I
66. E. D. Stevens, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 34, 544 (1978). 10.1107/S0567740878003519
67. R. K. McMullan, J. Epstein, J. R. Ruble, and B. M. Craven, Acta. Crystallogr. 35, 688 (1979). 10.1107/S0567740879004441
68. G. A. Jeffrey, J. R. Ruble, R. K. Mcmullan, D. J. Defrees, J. S. Binkley, and J. A. Pople, Acta Crystallogr. 36, 2292 (1980). 10.1107/S0567740880008606
69. I. Morrison, J.-C. Li, S. Jenkins, S. S. Xantheas, and M. C. Payne, J. Phys. Chem. B 101, 6146 (1997). 10.1021/jp963277n
70. W. F. Kuhs and M. S. Lehmann, Water Sci. Rev. 2, 1 (1986). 10.1017/CBO9780511897504
71. K. Röttger, A. Endriss, J. Ihringer, S. Doyle, and W. F. Kuhs, Acta Crystallogr. 50, 644 (1994). 10.1107/S0108768194004933
72. T. Beyer and S. L. Price, Cryst. Eng. Comm. 2, 183 (2000). 10.1039/b006604o
73. M. Kamiya, S. Hirata, and M. Valiev, J. Chem. Phys. 128, 074103 (2008). 10.1063/1.2828517
74. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 110, 10656 (2006). 10.1021/jp0610416
75. A. L. Ringer and C. D. Sherrill, Chem.-Eur. J. 14, 2542 (2008). 10.1002/chem.200701622
76. J. A. Chisholm and W. D. S. Motherwell, J. Appl. Crystallogr. 38, 228 (2005). 10.1107/S0021889804027074
77. C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek, and P. A. Wood, J. Appl. Crystallogr. 41, 455 (2008). 10.1107/S0021889807067908