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Volumn 24, Issue 13, 2005, Pages 3200-3206

The asymmetric Schrock olefin metathesis catalyst. A computational study

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYSTS; COMPLEXATION; COMPUTATIONAL METHODS; MOLECULAR DYNAMICS; PARAFFINS; SYNTHESIS (CHEMICAL); TRANSITION METAL COMPOUNDS;

EID: 23144439605     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om050109l     Document Type: Article
Times cited : (45)

References (88)
  • 16
  • 40
  • 44
  • 48
    • 1842631437 scopus 로고    scopus 로고
    • (a) Trost, B. M. PNAS 2004, 101, 5348-5355.
    • (2004) PNAS , vol.101 , pp. 5348-5355
    • Trost, B.M.1
  • 75
    • 23144442268 scopus 로고    scopus 로고
    • note
    • Mo-N*-CA-CA = 0.383 (periodicity 3).
  • 76
    • 0037291485 scopus 로고    scopus 로고
    • For a recent review on these two methodologies, see: Amara, P.; Field, M. J. Theor. Chem. Acc. 2003, 109, 43-52.
    • (2003) Theor. Chem. Acc. , vol.109 , pp. 43-52
    • Amara, P.1    Field, M.J.2
  • 81
    • 23144447541 scopus 로고    scopus 로고
    • note
    • Using two polarization functions (basis set V or TZ2P) and a quasi-relativistic approach instead of ZORA.
  • 82
    • 23144467167 scopus 로고    scopus 로고
    • note
    • Using an extra d-polarization function on the LANL2DZ ECP and 6-31G* for all other elements.
  • 84
    • 23144451473 scopus 로고    scopus 로고
    • note
    • For example, the lowest energy irons-fused TBP metallacycle isomer, cis-8-back-anti-R, is 24.2 kcal/mol less stable than the cis-fused isomer; the energe difference with respect to 7-anti amounts to 29.5 kcal/mol. The trans isomers of various SQP isomers 9 are > 10 kcal/mol less stable than the cis isomers.
  • 85
    • 23144441877 scopus 로고    scopus 로고
    • note
    • -1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.