Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: BxNxHy, x = 2, 3

Journal of Physical Chemistry A

Volumn 111, Issue 20, 2007, Pages 4411-4421

  Matus, Myrna H ^a   Anderson, Kevin D ^a   Camaioni, Donald M ^a   Autrey, S Thomas ^a   Dixon, David A ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BORON; EXTRAPOLATION; MOLECULAR ORBITALS; NITROGEN; PERTURBATION TECHNIQUES; THERMOCHEMISTRY;

COMPLETE BASIS SET (CBS); GAS PHASE HEATS; PERTURBATIVE TRIPLES; SCALED HARMONIC FREQUENCY;

HYDROGEN STORAGE;

EID: 34250172759     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070931y     Document Type: Article

References (101)

1. (a) Basic Energy Needs for the Hydrogen Economy; Dressalhaus, M., Crabtree, G., Buchanan, M., Eds.; Baic 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 the Energy Conversion II; 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, 86, 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.; Bahalow, 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. Gutowska, A.; Li, L.; Shin, Y.; Wang, C.; Li, S.; Linehan, J.; Smith, R. S.; Kay, B.; Schmid, B.; Shaw, W.; Gutowski, M.; Autrey, T. Angew. Chem., Int. Ed. 2005, 44, 2.
13. (a) Li, Q. S.; Zhang, J.; Zhang, S. Chem. Phys. Lett. 2005, 404, 100.
14. (b) Zhang, J.; Zhang, S.; Li, Q. S. J. Mol. Struct.: THEOCHEM 2005, 717, 33.
15. Jaska, C. A.; Temple, K.; Lough, A. J.; Manners, I. J. Am. Chem. Soc. 2003, 125, 9424.
16. (a) Baumann, J. Dissertation, TU Bergakademie Freiberg, Germany, 2003.
17. (b) Wolf, G. In W. E.-Heraeus-Seminar on Hydrogen Storage with Novel Nanomaterials; Bad Honnef, Germany, October 23-27, 2005 (http://www.h- workshop.uni-konstanz.de/pdf/Wolf_Gert.pdf).
18. Chase, M. W., Jr.; NIST-JANAF Tables, 4th ed., J. Phys. Chem. Ref. Data, Mono. 9, Suppl. 1, 1998.
19. See also Linstrom, P. J.; Mallard, W. G. Eds. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov/chemistry/).
20. Lange's Handbook of Chemistry, 13th ed.; Dean, J. A., Ed.; McGraw-Hill: New York, 1985; Chapter 9, p 11.
21. Leavers, D. R., Long, J. R.; Shore, S. G.; Taylor, W. J. J. Chem. Soc. A 1969, 1580.
22. Stephens, F. H.; Baker, R. T.; Matus, M. H.; Grant, D. J.; Dixon, D. A. Angew. Chem., Int. Ed. 2007, 46, 746.
23. (a) Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
24. (b) Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
25. (c) Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
26. (a) Peterson, K. A.; Xantheas, S. S.; Dixon, D. A.; Dunning, T. H., Jr. J. Phys. Chem. A 1998, 102, 2449.
27. (b) Feller, D.; Peterson, K. A. J. Chem. Phys. 1998, 108, 154.
28. (c) Dixon, D. A.; Feller, D. J. Phys. Chem. A 1998, 102, 8209.
29. (d) Feller, D.; Peterson, K. A. J. Chem. Phys. 1999, 110, 8384.
30. (e) Feller, D.; Dixon, D. A. J. Phys. Chem. A 1999, 103, 6413.
31. (f) Feller, D. J. Chem. Phys. 1999, 111, 4373.
32. (g) Feller, D.; Dixon, D. A. J. Phys. Chem. A 2000, 104, 3048.
33. (h) Feller, D.; Sordo, J. A. J. Chem. Phys. 2000, 113, 485.
34. (i) Feller, D.; Dixon, D. A. J. Chem. Phys. 2001, 115, 3484.
35. (j) Dixon, D. A.; Feller, D.; Sandrone, G. J. Phys. Chem. A 1999, 103, 4744.
36. (k) Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X.; Ng, C.; Liu, J.; Chen, W.; Schwenke, D. W. J. Phys. Chem. A 2002, 106, 2727.
37. (l) Feller, D.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 1998, 102, 7053.
38. (m) Dixon, D. A.; Feller, D.; Peterson, K. A. J. Chem. Phys. 2001, 115, 2576.
39. (n) Pollack, L.; Windus, T. L.; de Jong, W. A.; Dixon, D. A. J. Phys. Chem. A 2005, 109, 6934.
40. (o) Dixon, D. A.; Gutowski, M. J. Phys. Chem. A 2005, 109, 5129.
41. (p) Dixon, D. A.; Arduengo, A. J., Jr. J. Phys. Chem. A 2006, 110, 1968.
42. (q) Grant, D. J.: Dixon, D. A. J. Phys. Chem. A 2005, 109, 10138.
43. Frisch, M. J.; Trucks, 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.; Ochterski, 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.
44. Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; 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; version 2002.6; 2004.
45. (a) Apra, E.; Bylaska, E. J.; Jong, W. d.; Hackler, M. T.; Hirata, S.; Pollack, L.; Smith, D.; Straatsma, T. P.; Windus, T. L.; Harrison, R. J.; Nieplocha, J.; Tipparaju, V.; Kumar, M.; Brown, E.; Cisneros, G.; Dupuis, M.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A. K.; Tsemekhman Valiev, M.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K. D.; Elwood Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J. R.; Kobayashi Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B. T.; Nakajima Niu, S.; Rosing, M.; Sandrone, G.; Stave, M. H.; Taylor; G.; Thomas Lenthe, J. v.; Wong, A.; Zhang, Z. NWChem, Version 4.7, 2006.
46. (b) Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260-283.
47. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
48. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
49. (b) Lee, C.; Yang, W.; Parry, R. G. Phys. Rev. B 1988, 37, 785.
50. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
51. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Consolidated Volume I, NSRDS NBS-39, U.S. Dept. Commerce: Washington D.C., 1972.
52. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
53. Rittby, M.; Bartlett, R. J. J. Phys. Chem. 1988, 92, 3033.
54. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1994, 99, 5219.
55. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
56. (a) Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
57. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
58. Davidson, E. R.; Ishikawa, Y.; Malli, G. L. Chem. Phys. Lett. 1981, 84, 226.
59. Moore, C. E. Atomic Energy Levels: National Bureau of Standards Circular, Washington, D. C. 1949; 467.
60. (a) Ruscic, B.; Mayhew, C. A.; Berkowitz, J. J. Chem. Phys. 1988, 88, 5580.
61. (b) Storms, E.; Mueller, B. J. Phys. Chem. 1977, 81, 318,
62. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Amer. Chem. Soc. 1995, 117, 11299.
63. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
64. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
65. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.
66. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
67. Hehre, W. J.; Radom, L.; Schleyer, P. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley and Sons: New York, 1986.
68. Squillacote, M.; Sheridan, R. S.; Chapman, O. L.; Anet, F. A. L. J. Am. Chem. Soc. 1975, 97, 3444-3446.
69. Dixon, D. A. J. Phys. Chem. 1990, 94, 5630.
70. Corfield, P. W. R.; Shore, S. G. J. Am. Chem. Soc. 1973, 95, 1480.
71. Halgren, T. A.; Anderson, R. J.; Jones, D. S.; Lipscomb, W. N. Chem. Phys. Lett. 1971, 8, 547.
72. Leavers, D. R.; Taylor, W. J. J. Phys. Chem. 1977, 81, 2257.
73. Harshbarger, W.; Lee, G.; Porter, R. F.; Bauer, S. H. Inorg. Chem. 1969, 8, 1683.
74. Duncan, J. L.; Mills, I. M. Spectrochim. Acta 1964, 20, 523.
75. Harmony, M. D.; Laurie, V. W.; Kuczkowski Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619.
76. Grant, D. J.; Dixon, D. A. J. Phys. Chem. A 2006, 110, 12955.
77. Custelcean, R.; Jackson, J. E. Chem. Rev. 2001, 101, 1963.
78. Klooster, W. T.; Koetzle, T. F.; Siegbahn, P. E. M.; Richardson, T. B.; Crabtree, R. H. J. Am. Chem. Soc. 1999, 121, 6337.
79. Cramer, C. J.; Gladfelter, W. L. Inorg. Chem. 1997, 36, 5358.
80. Jacquemin, D.; Perpète, E. A.; Wathelet, V.; André, J.-M. J. Phys. Chem. A 2004, 108, 9616.
81. Li, J.; Kathman, S. M.; Schenter, G. K.; Gutowski, M. J. Phys. Chem. A 2007, 111, 3294.
82. Li, J. S.; Zhao, F.; Jing, F. Q. J. Chem. Phys. 2002, 116, 25.
83. Morrison, C. A.; Siddick, M. M. Angew. Chem., Int. Ed. 2004, 43, 4780.
84. Richarson, T. B.; de Gala, S.; Crabtree, R. H.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1995, 117, 12875.
85. Niedenzu, K.; Sawodny, W.; Watanabe, H.; Dawson, J. W.; Totani, T.; Weber, W. Inorg. Chem. 1967, 6, 1453.
86. Kaldor, A.; Porter, R. F. Inorg. Chem. 1971, 10, 775.
87. Crawford, B. L., Jr.; Edsall, J. T. J. Chem. Phys. 1939, 7, 223.
88. T-Raissi, A. Technoeconomic Analysis of Area II Hydrogen Production Part II. Proceedings of the 2002 U.S. DOE Hydrogen Program Review; NREL/CP-610-32405, http://www1.eere.energy.gov/hydrogenandfuelcells/pdfs/ 32405b15.pdf.
89. Shaulov, Y. K.; Shmyreva, G. O.; Tubyanskaya, S. Zh. Fiz. Khim. 1966, 40, 122; CAN 64:63834.
90. Baitalow, F.; Wolf, G.; Grolier, J. P. E.; Dan, F.; Randzio, S. L. Thermochim. Acta 2006, 445, 121.
91. Cramer, C. J. Essentials of Computational Chemistry; John Wlley & Sons: Chicester, U.K. 2002; pp 335, 336.
92. Hehre, W. J.; Ditchfield, R.; Radom, L.; Pople, J. A. J. Am. Chem. Soc. 1970, 92, 4796.
93. Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Raghavchari, K. J. Phys. Chem. A 2000, 104, 5850.
94. Gilbert, T. M. J. Phys. Chem. A 2004, 108, 2550.
95. 6 linear alkanes using data for G3 method and experiment: NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database; Johnson, R: D., III, Ed.; August 2005; Number 101, Release 12, http://srdata.nist.gov/cccbdb.
96. Minkin, V. I.; Glukhovtsev, M. N.; Simkin, B. Y. Aromaticity and Antiaromaticity; Wiley: New York, 1994.
97. Dewar, M. J. S.; de Llano, C. J. Am. Chem. Soc. 1969, 91, 789.
98. Streitwieser, A. Heathcock, C. H. Introduction to Organic Chemistry, 2nd ed.; Macmillan Publishing Co., Inc.: New York, 1981.
99. Han, S. S.; Kang, J. K., Lee, H. M.; van Duin, A. C. T.; Goddard, W. A., III J. Chem. Phys. 2005, 123, 114703.
100. Zhang, J.; Zhang, S.; Li, Q. S. Chem. Phys. Lett. 2005, 407, 315.
101. Feyereisen, M. W.; Feller, D.; Dixon, D. A. J. Phys. Chem. 1996, 100, 2993.