메뉴 건너뛰기




Volumn 111, Issue 4, 2007, Pages 679-690

Molecular mechanism for H2 release from BH3NH 4, including the catalytic role of the lewis acid BH3

Author keywords

[No Author keywords available]

Indexed keywords

BIFUNCTIONAL ACID-BASE CATALYSTS; BORANE AMINE COMPOUNDS; ELIMINATION REACTIONS; MOLECULAR MECHANISMS;

EID: 33847075440     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp066175y     Document Type: Article
Times cited : (164)

References (62)
  • 1
    • 21344459809 scopus 로고    scopus 로고
    • Dressalhaus, M, Crabtree, G, Buchanan, M, Eds, Basic Energy Sciences, Office of Science, U.S. Department of Energy; Washington, DC
    • (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.
    • (2003) Basic Energy Needs for the Hydrogen Economy
  • 2
    • 3042854492 scopus 로고    scopus 로고
    • Chandra, D, Bautista, R. G, Schlapbach, L, Eds, The Minerals, Metals and Materials Society: Warrendale, PA
    • (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.
    • (2004) Advanced Materials for the Energy Conversion II
    • Maelund, A.J.1    Hauback, B.C.2
  • 23
    • 33847032832 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, Jr, J. A, 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, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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.
  • 24
    • 33847046681 scopus 로고    scopus 로고
    • MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles: 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
    • MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles: 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.
  • 26
    • 0345491105 scopus 로고    scopus 로고
    • C. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
    • (b) C. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
  • 40
    • 33847055398 scopus 로고    scopus 로고
    • Moore, C. E. Atomic energy levels as derived from the analysis of optical spectra, 1, H to V; U.S. National Bureau of Standards Circular 467, COM-72-50282; U.S. Department of Commerce, National Technical Information Service: Washington, DC, 1949.
    • Moore, C. E. Atomic energy levels as derived from the analysis of optical spectra, Volume 1, H to V; U.S. National Bureau of Standards Circular 467, COM-72-50282; U.S. Department of Commerce, National Technical Information Service: Washington, DC, 1949.
  • 52
    • 33847040999 scopus 로고    scopus 로고
    • KHIMERA, Version 3.2: A software tool for calculations of chemical reactions thermodynamics and kinetics from first principles; Kintech, Kinetic Technologies, Ltd, Moscow, 2003;
    • KHIMERA, Version 3.2: A software tool for calculations of chemical reactions thermodynamics and kinetics from first principles; Kintech, Kinetic Technologies, Ltd.: Moscow, 2003; http://www.kintech.ru/.
  • 54
    • 33847011679 scopus 로고    scopus 로고
    • Kreevoy, M. M; Truhlar, D. G. In Transition State Theory in Investigations of Rates and Mechanisms of Reactions, 4th ed.; Bernasconi, C. F., Ed.; Wiley: New York, 1986; Part 1, p 13.
    • (a) Kreevoy, M. M; Truhlar, D. G. In Transition State Theory in Investigations of Rates and Mechanisms of Reactions, 4th ed.; Bernasconi, C. F., Ed.; Wiley: New York, 1986; Part 1, p 13.
  • 57
    • 0000036541 scopus 로고    scopus 로고
    • Allinger, N. L, Clark, T, Gasteiger, J, Kollman, P. A, Schaefer, H. F, III, Eds, John Wiley & Sons: Chichester, U.K
    • (d) Garrett, B. C.; Truhlar, D. G. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Eds.; John Wiley & Sons: Chichester, U.K., 1998; p 3094.
    • (1998) Encyclopedia of Computational Chemistry; Schleyer, P , vol.R , pp. 3094
    • Garrett, B.C.1    Truhlar, D.G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.