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Volumn 118, Issue 40, 1996, Pages 9772-9777

Theoretical studies on the decomposition mechanism of tetraalkyl titanium complexes

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX; TITANIUM;

EID: 0030001544     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9615132     Document Type: Article
Times cited : (31)

References (72)
  • 26
    • 33646959717 scopus 로고
    • Ms Thesis, The University of Illinois at Urbana-Champaign
    • (a) Rogers, D. M. Ms Thesis, The University of Illinois at Urbana-Champaign, 1989.
    • (1989)
    • Rogers, D.M.1
  • 44
    • 0141441499 scopus 로고
    • 2 (L = H, Cl, Cp) structures was also found by the Extended Hückel (EH) molecular orbital method, see: Gregory, A. R.; Mintz, E. A. J. Am. Chem. Soc. 1985, 107, 2179.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 2179
    • Gregory, A.R.1    Mintz, E.A.2
  • 51
    • 33646951232 scopus 로고    scopus 로고
    • unpublished results
    • 4 where a stable structure 4 can be located with the HF/HW3 method, and it is 0.3 kcal/mol more stable than structure 5 with the HF/ HW3 but becomes 7.0 kcal/mol more stable with the MP2/HW3 method: Wu, Y.-D.; Chan, K. W. K.; Peng, Z.-H., unpublished results.
    • Wu, Y.-D.1    Chan, K.W.K.2    Peng, Z.-H.3
  • 52
    • 33646962235 scopus 로고    scopus 로고
    • note
    • The calculated large loss of entropy in the bimolecular transition structures 4 and 5 are mainly contributed from the loss of translation and rotation and should not significantly contribute to the activation free energy for solution reactions. For related discussion, see: ref 21, p 9263.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.