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Volumn 54, Issue , 2003, Pages 321-349

DENSITY FUNCTIONAL STUDIES OF IRIDIUM CATALYZED ALKANE DEHYDROGENATION

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EID: 8344240606     PISSN: 08988838     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0898-8838(03)54006-5     Document Type: Review
Times cited : (10)

References (148)
  • 8
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    • For example, the ethane dehydrogenation requires a barrier of 123.9 kcal/mol and is endothermic by 33.0 kcal/mol with zero-point energy corrections
    • (a) For example, the ethane dehydrogenation requires a barrier of 123.9 kcal/mol and is endothermic by 33.0 kcal/mol with zero-point energy corrections;
  • 66
    • 79952626115 scopus 로고    scopus 로고
    • "Anthraphos" has previously been used to refer to the chiral ligand trans-11,12-bis(diphenylphosphino)-9,10-dihydro-9,10-ethanoanthracene
    • (c) "Anthraphos" has previously been used to refer to the chiral ligand trans-11,12-bis(diphenylphosphino)-9,10-dihydro-9,10- ethanoanthracene;
  • 67
    • 79952625798 scopus 로고    scopus 로고
    • Recent communication at 224th ACS National meeting in Boston, 2002 shows that anthraphos Ir(III) complex also shows catalytic property at 150 °C
    • (d) Recent communication at 224th ACS National meeting in Boston, 2002 shows that anthraphos Ir(III) complex also shows catalytic property at 150 °C.
  • 69
    • 0033592886 scopus 로고    scopus 로고
    • and references therein
    • Jensen, C. M. Chem. Commun. 1999, 2443-2449 and references therein.
    • (1999) Chem. Commun. , pp. 2443-2449
    • Jensen, C.M.1
  • 70
    • 79952623286 scopus 로고    scopus 로고
    • In following discussion, we are referring to the entire class of ligands whenR is unspecified. The same notation is used for anthraphos ligand
    • In following discussion, we are referring to the entire class of ligands whenR is unspecified. The same notation is used for anthraphos ligand.
  • 76
    • 0035963233 scopus 로고    scopus 로고
    • erreta: 2001, 20, 3210
    • (b) Li, S.; Hall, M. B. Organometallics 2001, 20, 2153, erreta: 2001, 20, 3210;
    • (2001) Organometallics , vol.20 , pp. 2153
    • Li, S.1    Hall, M.B.2
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    • 3rd edn.; Englewood Cli!s, N.J.: Prentice-Hall Inc.
    • (a) Moore, W. J. "Physical Chemistry", 3rd edn.; Englewood Cli!s, N.J.: Prentice-Hall Inc., 1962, p. 191.
    • (1962) Physical Chemistry , pp. 191
    • Moore, W.J.1
  • 127
    • 79952616324 scopus 로고    scopus 로고
    • Note
    • -3 atm at 423 and 523 K, respectively. The calculated correction for ethane including the statistical factor is RTln(6xP) and the ethene and dihydrogen corrections are RTln(P). The final corrections are 6.43 and 8.16 kcal/mol for ethane and -9.13 and -6.92 kcal/mol for ethene and dihydrogen at 423 and 523 K, respectively
  • 133
    • 79952626908 scopus 로고    scopus 로고
    • note
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian, Inc., Pittsburgh PA, 1998.
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  • 137
    • 79952629809 scopus 로고    scopus 로고
    • LANL2DZ: Dunning D95 basis sets on ?rst row, Los Alamos ECP plus double-cheta basis set on Na-Bi
    • (a) LANL2DZ: Dunning D95 basis sets on ?rst row, Los Alamos ECP plus double-cheta basis set on Na-Bi;
  • 141
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    • Schaefer, H. F., III, (Ed.), Plenum: New York
    • Dunning, T. H., Jr.; Hay, P. J. In: Schaefer, H. F., III, (Ed.), Modern Theoret. Chem., vol. 3; Plenum: New York, 1976.
    • (1976) Modern Theoret. Chem. , vol.3
    • Dunning Jr., T.H.1    Hay, P.J.2
  • 145
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    • These basis sets and ECPs correspond to Revision: Fri Jun 27 1997 of the Stuttgart/Dresden groups
    • (b) These basis sets and ECPs correspond to Revision: Fri Jun 27 1997 of the Stuttgart/Dresden groups
  • 146
    • 79952624179 scopus 로고    scopus 로고
    • Note
    • (c) Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1/02/2002, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.