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Volumn 20, Issue 11, 2001, Pages 2153-2160

Theoretical studies of inorganic and organometallic reaction mechanisms. 18. Catalytic transfer dehydrogenation of alkanes by an iridium(III) pincer complex

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC TRANSFER DEHYDROGENATION; DENSITY FUNCTIONAL THEORY;

EID: 0035963233     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om010065q     Document Type: Article
Times cited : (45)

References (50)
  • 42
    • 0004310058 scopus 로고    scopus 로고
    • LANL2DZ: Dunning D95 basis sets on first row
    • Los Alamos ECP plus double-ζ basis sets on Na-Bi
    • LANL2DZ: Dunning D95 basis sets on first row, Los Alamos ECP plus double-ζ basis sets on Na-Bi.
  • 49
    • 0011395849 scopus 로고    scopus 로고
    • note
    • For ethylene dissociation from 17 and 10, the two Ir-C (ethylene) bond lengths are assumed to be identical along the reaction coordinate. This assumption should work well for 17 since the two Ir-C (ethylene) bonds are equal in 17. However, because the two Ir-C (ethylene) bonds are not equal in 10, the energy calculated by assuming two identical Ir-C bonds should provide an upper bound to the corresponding value along the "true" ethylene dissociation coordinate.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.