메뉴 건너뛰기




Volumn 26, Issue 7, 2007, Pages 1777-1781

Haptotropic shifts and fluxionality of cyclopentadienyl in mixed-hapticity complexes: A DFT mechanistic study

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AROMATIC COMPOUNDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; LIGANDS; NUCLEAR MAGNETIC RESONANCE; REACTION KINETICS;

EID: 34047247569     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om061190a     Document Type: Article
Times cited : (13)

References (77)
  • 7
    • 0037083917 scopus 로고    scopus 로고
    • For a comprehensive list of references on Cp and indenyl shifts see, for example
    • For a comprehensive list of references on Cp and indenyl shifts see, for example: Calhorda, M. J.; Romão, C. C.; Veiros, L. F. Chem.-Eur. J. 2002, 8, 868.
    • (2002) Chem.-Eur. J , vol.8 , pp. 868
    • Calhorda, M.J.1    Romão, C.C.2    Veiros, L.F.3
  • 29
    • 34047258247 scopus 로고    scopus 로고
    • -1. Free energy was obtained at 298.15 K and 1 atm by conversion of the zero-point-corrected electronic energies with the thermal energy corrections based on the calculated structural and vibrational frequency data.
    • -1. Free energy was obtained at 298.15 K and 1 atm by conversion of the zero-point-corrected electronic energies with the thermal energy corrections based on the calculated structural and vibrational frequency data.
  • 31
    • 34047245046 scopus 로고    scopus 로고
    • Wiberg indices are electronic parameters related to the electron density between atoms. They can be obtained from a natural population analysis and provide an indication of the bond strength
    • (b) Wiberg indices are electronic parameters related to the electron density between atoms. They can be obtained from a natural population analysis and provide an indication of the bond strength.
  • 32
    • 34047246086 scopus 로고    scopus 로고
    • An equivalent mechanism (Ea, 13 kcal mol-1) was obtained for the metallotropic shift in the less stable conformer, B. The corresponding profile is presented as Supporting Information Figure S1
    • -1) was obtained for the metallotropic shift in the less stable conformer, B. The corresponding profile is presented as Supporting Information (Figure S1).
  • 34
    • 34047248646 scopus 로고    scopus 로고
    • CP labeling).
    • CP labeling).
  • 36
    • 34047248827 scopus 로고
    • Ph.D. Thesis, University of Wisconsin, Madison WI
    • (b) Carpenter, J. E. Ph.D. Thesis, University of Wisconsin, Madison WI, 1987.
    • (1987)
    • Carpenter, J.E.1
  • 44
    • 34047267260 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, 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-La
    • 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.; 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 72
    • 0002851019 scopus 로고
    • Ziesche,.P, Eschrig, H, Eds, Akademie Verlag: Berlin
    • (b) Perdew, J. P. Electronic Structure of Solids '91; Ziesche,.P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
    • (1991) Electronic Structure of Solids '91 , pp. 11
    • Perdew, J.P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.