Prediction of clathrate structure type and guest position by molecular mechanics

Journal of Physical Chemistry A

Volumn 117, Issue 19, 2013, Pages 4001-4010

  Fleischer, Everly B ^a   Janda, Kenneth C ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLATHRATE HYDRATE; CLATHRATE STRUCTURE; DIFFRACTION STUDIES; ELECTROSTATIC POTENTIALS; MOLECULAR GUESTS; MOLECULAR MECHANICS CALCULATIONS; MULTIPLE OCCUPANCY; X-RAY AND NEUTRON DIFFRACTION;

ATOMS; DENSITY FUNCTIONAL THEORY; FORECASTING; LAPTOP COMPUTERS; MOLECULAR MECHANICS; NEUTRON DIFFRACTION; VAN DER WAALS FORCES;

HYDRATES;

EID: 84878102954     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp311351j     Document Type: Article

References (48)

1. Sloan, E. D.; Koh, C. A. Clathrate Hydrates of Natural Gases, 3 rd ed.; CRC Press: Boca Raton, FL, 2007.
2. Spartan'10; Wavefunction, Inc.: Irvine, CA, 2010.
3. Crystal Maker; Crystal Maker Software Limited: Sandy Lane, Yarnton, 0X5 1PF, United Kingdom.
4. Kirov, M. V. J. Struct. Chem. 2002, 43 (5) 790-797
5. Anick, D. J. J. Mol. Struct. 2002, 587, 97-110
6. 87-96.
7. Kirov, M. V.; Fanourgakis, G. S.; Xantheas, S. S. Chem. Phys. Lett. 2008, 461, 180-188
8. Yoo, S.; Kirov, M. V.; Xantheas, S. S. J. Am. Chem. Soc. 2009, 131, 7564-7566
9. McDonald, S.; Ojamäe, L.; Singer, S. J. J. Phys. Chem. A 1998, 102, 2824-2832
10. Kuo, J.; Coe, J. V.; Singer, S. J.; Band, Y. B.; Ojamäe, L. J. Chem. Phys. 2001, 114 (6) 2527-2540
11. Tanaka, H.; Kiyohara, K. J. Chem. Phys. 1993, 98 (10) 8110-8118
12. Kuo, J.; Ciobana, C. V.; Ojamäe, L.; Shavitt, I.; Singer, S. J. J. Chem. Phys. 2003, 118 (8) 3583-3588
13. Ludwig, R.; Appelhagen, A. Angew. Chem., Int. Ed. 2005, 44, 811-815
14. Hori, A.; Hondoh, T. Can J. Phys. 2003, 81, 33-38
15. Li, Q.; Kolb, B.; Roman-Perez, G. Phys. Rev. B 2011, 84, 153103-1-4
16. Lenz, A.; Ojamäe, L. J. Phys. Chem 2011, 115, 6169-6176
17. Kumar, P.; Sathyamurthy, N. J. Phys. Chem. A 2011, 115, 14276-14281
18. Khan, A. J. Mol. Struct. (THEOCHEM) 2003, 664-665, 237-245
19. Schofield, D. P.; Jordan, K. D. J. Phys. Chem. A 2009, 113, 7431-7438
20. Cao, Z.; Tester, J. W.; Trout, B. L. J. Chem. Phys. 2001, 115, 2550-2559
21. Anderson, B. J.; Tester, J. W.; Trout, B. L. J. Phys. Chem. B 2004, 108, 18705-18715
22. Halgren, H. A. J. Comput. Chem. 1996, 17 (5-6) 490-519
23. 520-552.
24. 553-586.
25. 616-641.
26. Halgren, H. A.; Nachbar, R. B. J. Comput. Chem. 1996, 17 (5-6) 587-641
27. Kirchner, M. T.; Boese, R.; Billups, W. E.; Norman, L. R. J. Am. Chem. Soc. 2004, 126, 9407-9412
28. van der Waals, J. H.; Platteeuw, J. C. Nature 1959, 183 (4659) 462
29. van der Waals, J. H.; Platteeuw, J. C. Adv. Chem. Phys. 1959, 2, 1-57
30. McMullan, R. K.; Kvick, A. Acta Crystallogr. 1990, B46, 390-399
31. McMullan, R. K.; Jeffrey, G. A. J. Chem. Phys. 1965, 42 (8) 2725-2732
32. Hollander, F.; Jeffrey, G. A. J. Chem. Phys. 1977, 66 (10) 4699-4706
33. Udachin, K. A.; Enright, G. D.; Ratcliffe, C. I.; Ripmeester, J. A. J. Am. Chem. Soc. 1997, 119, 11481-11486
34. Rondinone, A. J.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y. J. Phys. Chem B 2003, 107, 6046-6050
35. Udachin, K. A.; Ratcliffe, C. I.; Ripmeester, J. A. J. Phys. Chem. B 2001, 105, 4200-4204
36. Udachin, K. A.; Ratcliffe, C. I.; Ripmeester, J. A. J. Phys. Chem. B 2007, 111, 11366-11372
37. Takeya, S.; Udachin, K. A.; Moudrakovski, I. L.; Susilo, R.; Ripmeester, J. A. J. Am. Chem. Soc. 2010, 132, 524-531
38. Lokshin, K. A.; Zhao, Y.; He, D.; Mao, W. L.; Mao, H. K.; Hemley, R. J.; Lobanov, M. V.; Greenblatt, M. Phys. Rev. Lett. 2004, 93 (12) 125503-1-4
39. Roman-Perez, G.; Moaied, M.; Soler, J. M.; Yndurain, F. Phys. Rev. Lett. 2010, 105 (14) 145901(4)
40. Itoh, H.; Tse, J. S.; Kawamura, K. J. Chem. Phys. 2001, 115 (20) 9414-9420
41. Manakov, A. Y.; Voronin, V. I.; Kurnosov, A. V.; Teplykh, A. E.; Komarov, V. Y.; Dyadin, Y. A. J. Inclusion Phenom. Macrocyclic Chem. 2004, 48, 11-18
42. Mao, W. L.; Mao, H.; Goncharov, A. F.; Struzhkin, V. V.; Guo, Q.; Hu, J.; Shu, J.; Hemley, R. J.; Somayazulu, M.; Zhao, Y. Science 2002, 297, 2247-2249
43. Alavi, S.; Ripmeester, J. A.; Klug, D. D. J. Chem. Phys. 2006, 125, 104501-1-10
44. Srivastava, H. K.; Sastry, G. N. J. Chem. Phys. A 2011, 115, 7633-7637
45. Struzhkin, V. V.; Militzer, B.; Mao, W. L.; Mao, H.; Hemley, R. J. Chem. Rev. 2007, 107, 4133-4151
46. Patchkovskii, S.; Tse, J. S. Proc. Natl. Acad. Sci. U. S. A. 2003, 100 (25) 14645-14650
47. Chou, I.; Sharma, A.; Burruss, R. C.; Shu, J.; Mao, H.; Hemley, R. J.; Goncharov, A. F.; Stern, L. A.; Kirby, S. H. Proc. Natl. Acad. Sci. U. S. A. 2000, 97 (25) 13484-13487
48. Martin, A. J. Phys. Chem. B 2010, 114, 9602-9607