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Volumn 27, Issue 16, 2008, Pages 4139-4146

Theoretical characterizations of the ring expansion of a metallacyclopropane to a metallacyclopentane

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER NETWORKS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE REACTIONS;

EID: 51049086845     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om8002575     Document Type: Article
Times cited : (8)

References (30)
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    • (c) J. Chem. Phys. 1985, 82, 284.
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    • (d) J. Chem. Phys. 1985, 82, 299.
    • (1985) J. Chem. Phys , vol.82 , pp. 299
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    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, 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, 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
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; 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.; 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; Gaussian, Inc.: Wallingford, CT, 2003.
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    • Abel, E. W, Stone, F. G. A, Wilkinson, G, Puddephatt, R. J, Eds, Pergamon: New York
    • (a) Young, G. B. In Comprehensive Organometallic Chemistry II; Abel, E. W., Stone, F. G. A., Wilkinson, G., Puddephatt, R. J., Eds.; Pergamon: New York, 1995; p 353.
    • (1995) Comprehensive Organometallic Chemistry II , pp. 353
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    • Ref 1 and references therein
    • (c) Ref 1 and references therein.
  • 27
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    • The first paper that originated the CM model: (a) Shaik, S. J. Am. Chem. Soc. 1981, 105, 3692. About the most updated review of the CM model, one can see:
    • The first paper that originated the CM model: (a) Shaik, S. J. Am. Chem. Soc. 1981, 105, 3692. About the most updated review of the CM model, one can see:
  • 29
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    • We have evaluated an alternative reaction mechanism in which insertion of a bound isocyanide and coordination of an additional one to the metal occur in this sequence, opposite that considered currently, via the intermediacy of three-coordinate MII metallacyclobutane and -pentane structures. However, after about several weeks' search, it always failed. We thus think the mechanism proposed in the present work should be trustful
    • II metallacyclobutane and -pentane structures. However, after about several weeks' search, it always failed. We thus think the mechanism proposed in the present work should be trustful.
  • 30
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    • Moore, C E. In Atomic Energy Levels; NBS: Washington, D.C., 1971; III. (These state splittings were averaged over j states to cancel out spin-orbit coupling).
    • Moore, C E. In Atomic Energy Levels; NBS: Washington, D.C., 1971; Vol. III. (These state splittings were averaged over j states to cancel out spin-orbit coupling).


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