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Volumn 26, Issue 22, 2007, Pages 5271-5277

The importance of a conformational equilibrium on the reactivity of molybdenum and rhenium hydroxo-carbonyl complexes toward phenyl acetate: A theoretical investigation

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYLATION; DENSITY FUNCTIONAL THEORY; ESTERS; LIGANDS; PHENOLS; RHENIUM; SOLVENTS;

EID: 35748954612     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0702431     Document Type: Article
Times cited : (5)

References (72)
  • 3
    • 0004164846 scopus 로고
    • Page, M. I, Williams, A, Eds, Burlington: London
    • Williams, A. In Enzyme Mechanism; Page, M. I., Williams, A., Eds.; Burlington: London, 1987.
    • (1987) Enzyme Mechanism
    • Williams, A.1
  • 37
    • 35748929449 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT
    • Frisch, M. J.; et al. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03, Revision , Issue.C.02
    • Frisch, M.J.1
  • 50
    • 35748983277 scopus 로고    scopus 로고
    • The B1B95 functional combines Becke GGA exchange, 28% Hartree-Fock exchange, and the Becke95 meta-GGA correlation functional see ref 46
    • The B1B95 functional combines Becke GGA exchange, 28% Hartree-Fock exchange, and the Becke95 meta-GGA correlation functional (see ref 46).
  • 51
    • 35748933599 scopus 로고    scopus 로고
    • The SDB-aug-cc-pVDZ basis set combines the Dunning aug-ccpVDZ basis set (see ref 47) on the main-group elements and the StuttgartDresden basis set-RECP combination on the Mo and Re atoms with an added f-type polarization exponent see ref 48
    • The SDB-aug-cc-pVDZ basis set combines the Dunning aug-ccpVDZ basis set (see ref 47) on the main-group elements and the StuttgartDresden basis set-RECP combination on the Mo and Re atoms with an added f-type polarization exponent (see ref 48).
  • 62
    • 35748948726 scopus 로고    scopus 로고
    • Pliego, J. R., Jr.; Riveras, J. M. Chem.-Eur. J. 2002, 8, 1945 (see also references therein).
    • (a) Pliego, J. R., Jr.; Riveras, J. M. Chem.-Eur. J. 2002, 8, 1945 (see also references therein).
  • 71
    • 35748965339 scopus 로고    scopus 로고
    • An experimental energy barrier in solution of 28.4 kcal mol-1 was also reported: Skrabal, A, Wissensch, w. M d. A. d, Zahorka, A. Monatsh. Chem. 1929, 54, 62
    • -1 was also reported: Skrabal, A.; Wissensch, w. M d. A. d.; Zahorka, A. Monatsh. Chem. 1929, 54, 62.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.