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Volumn 22, Issue 17, 2003, Pages 3404-3413

Hemilabile ligand induced selectivity: A DFT study on ethylene trimerization catalyzed by titanium complexes

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ETHYLENE; HYDROGEN; PROBABILITY DENSITY FUNCTION;

EID: 0042879458     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om030255w     Document Type: Article
Times cited : (110)

References (36)
  • 1
    • 0006347035 scopus 로고
    • Eastmond, G. C., Ledwith, A., Russo, S., Sigwalt, P., Eds.; Pergamon Press: Oxford, U.K.
    • Tait, P. J. T.; Berry, I. G. Comprehensive Polymer Science; Eastmond, G. C., Ledwith, A., Russo, S., Sigwalt, P., Eds.; Pergamon Press: Oxford, U.K., 1989; Vol. 4, p 575.
    • (1989) Comprehensive Polymer Science , vol.4 , pp. 575
    • Tait, P.J.T.1    Berry, I.G.2
  • 16
    • 0042660290 scopus 로고
    • Sohrödinger, LLC, Portland, OR
    • Jaguar 4.2; Sohrödinger, LLC, Portland, OR, 1991-2002.
    • (1991) Jaguar 4.2
  • 21
    • 0041775730 scopus 로고    scopus 로고
    • note
    • 9
  • 22
    • 0042276519 scopus 로고    scopus 로고
    • note
    • The difference between the SCF energies of M5 and T5 with and without the pseudospectral method using BS2 is <0.09 kcal/mol.
  • 24
    • 0042777669 scopus 로고    scopus 로고
    • note
    • There also exists another minimum in which the two ethylene molecules are perpendicular with respect to each other, but this minimum has a higher energy.
  • 25
    • 0034801477 scopus 로고    scopus 로고
    • Structures M1 and T1 resemble to some extent the structures 2 and TS1 in the paper of Wu and Yu (Wu, Y.-D.; Yu, Z.-X. J. Am. Chem. Soc. 2001, 123, 5777-5786). In the transition-state structure, the distance between the two carbon-carbon atoms forming a σ bond is 2.088 Å.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 5777-5786
    • Wu, Y.-D.1    Yu, Z.-X.2
  • 29
    • 0042276518 scopus 로고    scopus 로고
    • note
    • Although the calculations do not predict the M3B formation, this structure has been used in order to make an analogous comparison with the higher homologues.
  • 30
    • 0043278940 scopus 로고    scopus 로고
    • note
    • Both M8 and M10 exhibit several close H-H contacts. Although a full conformational analysis on these structures is quite expensive in computational time, we have confirmed the absence of eclipsed C-C-C-C interactions in these structures.
  • 31
    • 0042276515 scopus 로고    scopus 로고
    • note
    • These kinds of corrections generally have only a minor influence on the total energy (differences).
  • 33
    • 0042276517 scopus 로고    scopus 로고
    • note
    • In Figure 5, the species M1 has been taken as a reference, since M0 with R = methyl is very unstable because the Ti is highly unsaturated.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.