Computational study of the release of H2 from ammonia borane dimer (BH3NH3)2 and its ion pair isomers

Journal of Physical Chemistry A

Volumn 111, Issue 36, 2007, Pages 8844-8856

  Nguyen, Vinh Son ^a   Matus, Myrna H ^b   Grant, Daniel J ^b   Nguyen, Minh Tho ^a,b   Dixon, David A ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b UNIVERSITY OF ALABAMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR INTERACTIONS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY SURFACES;

AMMONIA BORANE; CYCLIC CONFORMATION; HYDROGEN-BONDED INTERACTIONS; RELATIVE ENERGIES;

AMMONIA;

EID: 34848927171     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0732007     Document Type: Article

References (73)

1. (1 ) (a) Basic Energy Needs for the Hydrogen Economy; Dressalhaus. M., Crabtree. G., Buchanan, M., Eds.: Basic Energy Sciences, Office of Science. U. S. Department of Energy: Washington, DC, 2003.
2. (b) Maelund, A. J.; Hauback, B. C In Advanced Materials for Energy Conversion 11; Chandra, D., Bautista, R. G., Schlapbach, L., Eds.; The Minerals, Metals and Materials Society: Warrendale, PA 2004.
3. Parry. R. W.; Schultz, D. R.; Girardot. P. R. J. Am. Chem. Soc. 1958, 80, 1.
4. Sorokin, V. P.; Vesnina, B. I.; Klimova, N. S. Russ. J. Inorg. Chem. 1963, 8, 32.
5. (a) Geanangel. R. A.; Wendlandt, W. W. Thermochim. Acta 1985, 56, 375.
6. (b) Sit, V.; Geanangel, R. A.; Wendlandt, W. W. Thermochim. Acta 1987, 113, 379.
7. (c) Wang, J. S.; Geanangel, R. A. Inorg. Chim. Acta 1988, 148, 185.
8. (a) Wolf, G.; van Miltenburg, R. A.; Wolf. U. Thermochim. Acta 1998, 317, 111.
9. (b) Wolf, G.; Baumann, J.; Baitalow, F.; Hoffmann, F. P. Thermochim. Acta 2000, 343, 19.
10. (c) Baitalow, F.; Baumann, J.; Wolf, G.; Jaenicke-Rlobler, K.; Leitner, G. Thermochim. Acta 2002, 391, 159.
11. Dixon, D. A.; Gutowski, M. J. Phys. Chem. A 2005, 109, 5129.
12. Grant, D.; Dixon, D. A. J. Phys. Chem. A 2005, 109, 10138.
13. (a) Yoon, C. W.; Sneddon, L. G. J. Am. Chem. Soc. 2006, 128, 13992.
14. (b) Bluhm, M. E.; Bradley, M. G.; Butterick, R., III.; Kusari, U.; Sneddon, L. G. J. Am. Chem. Soc. 2006, 128, 7748.
15. (a) Gutowska, A.; Li, L.; Shin, Y.; Wang, C. M.; Li, X. S.; Linehan, J. C.; Smith, R. S.; Kay, B. D.; Schmid, B.; Shaw, W.; Gutowski, M.; Autrey, T. Angew. Chem., Int. Ed. 2005, 44, 3578.
16. (b) Stephans, F. H.; Baker, R. T.; Matus, M. H.; Grant, D. J.; Dixon. D. A. Angew. Chem., Int. Ed. 2007, 46, 641.
17. Clark, T. J.; Russell, C. A.; Manners, I. J. Am. Chem. Soc. 2006, 128, 9682.
18. Denny, M. C.; Pons, V.; Hebden, T. J.; Heinekey, D. M.; Goldberg, K. I. J. Am. Chem. Soc. 2006, 128, 12048.
19. (a) McKee, M. L, J. Phys. Chem. 1992, 96, 5380.
20. (b) Sakai, S. Chem. Phys. Lett. 1994, 217, 288.
21. (c) Sakai, S. J. Phys. Chem. 1995, 99, 9080.
22. (d) Li, Q. S.; Zhang, J.; Zhang, S. Chem. Phys. Lett. 2005, 404, 100.
23. (a) Nguyen, M. T.; Nguyen, V. S.; Matus, M. H.; Gopakumar, G.; Dixon, D. A. J. Phys. Chem. A 2007, 111, 679.
24. (b) Matus, M. H.; Nguyen, M. T.; Dixon, D. A. J. Phys. Chem. A 2007, 111, 1726.
25. Aardahl, C.; Autrey, T.; Gutowski, M.; Linehan, J.; Rassat, S.; Camaioni, D.; Rector, D.; Shaw, W.; Stowe, A.; Smith, S.; Heldebrant, D.; Shin, Y.; Li, L.; Li, J. Annual Progress Report: Chemical Hydrogen Storage Center; Pacific Northwest National Laboratory: Richmond, WA, May 16, 2006. http://www.hydrogen.energy.gov/pdfs/progress06/iv_b_4b_aardahl.pdf.
26. Heldebrant, D. J.; Linehan, J. C.; Camaioni, D. M.; Rassat, S. D.; Zheng, F.; Autrey, T. Am. Chem. Soc., Div. Fuel Chem. 2007, 52 (2), in press.
27. Stowe, A. C.; Shaw, W. J.; Linehan, J. C.; Schmid, B.; Autrey, T. Phys. Chem. Chem. Phys. 2007, 9, 1831.
28. Mayer, E. Inorg. Nucl. Chem. Lett. 1973, 9, 343.
29. (a) Stock, A.; Pohland, E. Chem. Ber. 1926, 59, 2215.
30. (b) Schlesinger, H. I.; Burg, A. B. J. Am. Chem. Soc. 1938, 60, 290.
31. Frisch, M. J.; Tracks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi. J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji. H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts. R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Oehterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick. D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu. G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.01; Gaussian, Inc.: Wallingford, CT, 2004.
32. Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona. T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner. H.-J. MOLPRO: A Package of Ab Initio Programs, version 2002.6; Universität Stuttgart and University of Birmingham: Stuttgart, Germany, and Birmingham, United Kingdom, 2002.
33. Pople, J. A.; Seeger, R.; Krishnan, R. Int. J. Quantum Chem., Quantum Chem. Symp. 1977, 11, 149.
34. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
35. (b) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
36. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
37. (a) Becke, A. D. J. Chem. Phys. 1993, 198, 5648.
38. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
39. (a) Cizek, J. Adv. Chem. Phys. 1969, 14, 35.
40. (b) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
41. (c) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 57, 5968.
42. Peterson, K. A.; Woon. D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
43. Nguyen, V. S.; Matus, M. H.; Nguyen, M. T.; Dixon, D. A. J. Phys. Chem. A 2007, 111, 9603.
44. Jenkins, H. D. B.; Tudela, D.; Glaser, L. Inorg. Chem. 2002, 41, 2364.
45. Mallouk, T. E.; Rosenthal, G. L.; Müller, G.; Busasco, R.; Bartlett, N. Inorg. Chem. 1984, 23, 3167.
46. (a) Zhan, C. G.; Dixon, D. A. J. Phys. Chem. A 2001, 105, 11534.
47. (b) Zhan, C. G.; Chipman, D. M. J. Chem. Phys. 1998, 109, 10543.
48. Merino, G.; Bakhmutov, V. I.; Vela, A. J. Phys. Chem. A 2002, 106, 8491.
49. Meng, Y.; Zhou, Z.; Duan, C.; Wang, B.; Zhong, Q. J. Mol. Struct.: (THEOCHEM) 2005, 713, 135.
50. Richardson, T.; Gala, S.; Crabtree, R. J. Am. Chem. Soc. 1995, 117, 12875.
51. Klooster, W. T.; Koetzle, T. F.; Siegbahn, P. E. M.; Richardson, T. B.; Crabtree, R. H. J. Am. Chem. Soc. 1999, 121, 6337.
52. Cramer, C. J.; Gladfelter, Q. L. Inorg. Chem. 1997, 36, 5358.
53. Popelier, P. L. A. J. Phys. Chem. A 1998, 102, 1873.
54. (a) Kulkami, S. J. Phys. Chem. A 1998, 102, 7704.
55. (b) Kulkarni, S. J. Phys. Chem. A 1999, 103, 9330.
56. Li, J.; Zhao, F.; Jing, F. J. Chem. Phys. 2002, 116, 25.
57. Dillen, J.; Verhoeven, P. J. Phys. Chem. A 2003, 107, 2570.
58. Kar, T.; Scheiner, S. J. Chem. Phys. 2003, 119, 1473.
59. Clustelcean, R.; Dreger, Z. J. Phys. Chem. B 2003, 107, 9231.
60. Morrison, C. A.; Siddick, M. M. Angew. Chem., Int. Ed. 2004, 43, 4780.
61. Matus, M. H.; Anderson, K. D.; Camaioni, D. M.; Autrey, T.; Dixon, D. A. J. Phys. Chem. A 2007, 111, 4411.
62. (a) Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
63. (b) Woon, D. E.; Dunning. T. H., Jr. J. Chem. Phys. 1993, 95, 1358.
64. (a) Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
65. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 95, 1358.
66. Moore, C. E. Atomic Energy Levels; National Bureau of Standards Circular 467; U. S. Department of Commerce, National Bureau of Standards: Washington, DC, 1949.
67. Chase, M. W., Jr. NIST-JANAF Tables (4th Edition). J. Phys. Chem. Ref. Data 1998, Monograph 9 (Suppl. 1).
68. See also NIST Chemistry WebBook; Linstrom, P. J.; Mallard, W. G., Eds.; NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg MD, 2005 (http://webbook.nist.gov/ chemistry/).
69. (a) Ruscic, B.; Mayhew, C. A.; Berkowitz, J. J. Chem. Phys. 1988, 88, 5580.
70. (b) Storms, E.; Mueller, B. J. Phys. Chem. 1977, 81, 318.
71. (c) Oehterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Am. Chem. Soc. 1995, 117, 11299.
72. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
73. Nguyen, V. S.; Matus, M. H.; Nguyen, M. T.; Dixon, D. A. J. Phys. Chem. A, to be published.