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Volumn 28, Issue 6, 2009, Pages 1675-1682

CpCo-Mediated reactions of cyclopropenones: A DFT study

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATIVE MECHANISMS; DENSITY FUNCTIONAL; DFT STUDIES; DISSOCIATIVE MECHANISMS; ENERGY PATHS; LIGAND SUBSTITUTION REACTIONS; LOWER REACTION TEMPERATURES; MEDIATED REACTIONS; P-BENZOQUINONE; QUANTUM CHEMICAL CALCULATIONS; TRIPLET ELECTRONIC STATE; TRIPLET POTENTIALS; TRIPLET SURFACES;

EID: 64549147850     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om800685t     Document Type: Article
Times cited : (21)

References (58)
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    • Wilkinson, G, Stone, F. G. A, Abel, E. W. Eds, Pergamon: New York
    • (b) Wilkinson, G., Stone, F. G. A., Abel, E. W. Eds. Comprehensive Organometallic Chemistry; Pergamon: New York, 1995.
    • (1995) Comprehensive Organometallic Chemistry
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    • 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, 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
    • 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, 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 B.03; Gaussian, Inc.: Wallingford. CT, 2004.
  • 25
  • 40
    • 64549095701 scopus 로고    scopus 로고
    • Because of Cp rotation, very small imaginary frequencies were found for the complexes 15, 24, and 29, but a series of calculations for one complex showed a negligible energetic dependence of the complex on the imaginary frequency according to this rotation (see Supporting Information).
    • Because of Cp rotation, very small imaginary frequencies were found for the complexes 15, 24, and 29, but a series of calculations for one complex showed a negligible energetic dependence of the complex on the imaginary frequency according to this rotation (see Supporting Information).


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