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Volumn 47, Issue 21, 2008, Pages 3939-3941

Substituent effects, reactant preorganization, and ligand exchange control the reactivity in RhI-catalyzed (5+2) cycloadditions between vinylcyclopropanes and alkynes

Author keywords

Cycloaddition; Density functional calculations; Reactivity; Rhodium

Indexed keywords

CHEMICAL REACTIONS; RHODIUM;

EID: 47049109193     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200800420     Document Type: Article
Times cited : (97)

References (16)
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    • c) L. Yet, Chem. Rev. 2000, 100, 2963-3007;
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    • All geometry optimizations and frequency calculations were performed with the B3LYP functional implemented in Gaussian03 RevisionC.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko
    • 2) was specified as solvent. Citations of the computational methods and references are given in the Supporting Information.
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    • The turnover frequency of a steady-state catalytic system is determined by the free energy span between the highest-energy transition state and the most stable intermediate preceding it;
    • a) The turnover frequency of a steady-state catalytic system is determined by the free energy span between the highest-energy transition state and the most stable intermediate preceding it;


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.