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Volumn 27, Issue 17, 2008, Pages 4325-4333

Density functional theory investigation into the mechanism for η2- Alkyne to vinylidene isomerization by the addition of phenylacetylene to [(η3-C3H5)Rh(PiPr 3)2]

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; MECHANISMS; PROBABILITY DENSITY FUNCTION;

EID: 52649160732     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om8001137     Document Type: Article
Times cited : (34)

References (45)
  • 17
    • 52649121717 scopus 로고    scopus 로고
    • : Isomerization of Double and Triple C-C Bonds at a Metal Center
    • Maseras, F, Lledós, A, Eds, Kluwer Academic Publishers: Dordrecht
    • (j) Clot, E.; Eisenstein, O. Chapter 6: Isomerization of Double and Triple C-C Bonds at a Metal Center. In Computational Modeling of Homogeneous Catalysis; Maseras, F., Lledós, A., Eds.; Kluwer Academic Publishers: Dordrecht, 2002.
    • (2002) Computational Modeling of Homogeneous Catalysis
    • Clot, E.1    Eisenstein, O.2
  • 28
    • 52649118990 scopus 로고    scopus 로고
    • 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, 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, Kei
    • 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, 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 D.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 37
    • 52649151209 scopus 로고    scopus 로고
    • Manson, J, Webster, C. E, Pérez, L. M, Hall, M. B. JIMP 2 Version 0.091 (built for Windows PC, Department of Chemistry, Texas A&M University: College Station, TX, 2006 available at
    • (a) Manson, J.; Webster, C. E.; Pérez, L. M.; Hall, M. B. JIMP 2 Version 0.091 (built for Windows PC); Department of Chemistry, Texas A&M University: College Station, TX, 2006 (available at http://www.chem. tamu.edu/jimp2/index.html)
  • 42
    • 52649125188 scopus 로고    scopus 로고
    • The chloride was assigned the cc-pVDZ basis set. The other atoms were assigned the same basis sets as their bis-alkynyl analogues
    • The chloride was assigned the cc-pVDZ basis set. The other atoms were assigned the same basis sets as their bis-alkynyl analogues.
  • 44
    • 0000868533 scopus 로고
    • (b) Halpern, J. Science 1982, 217, 401-407.
    • (1982) Science , vol.217 , pp. 401-407
    • Halpern, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.