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Volumn 23, Issue 4, 2004, Pages 891-899

Theoretical study of the CO migratory insertion reactions of Pt(Me)(OMe)(dppe) and Ni(Me)(OR)(bpy) (R = Me, O-p-C6H4CN): Comparison of group 10 metal-Alkyl, -alkoxide, and -aryloxide bonds

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CARBON MONOXIDE; ISOMERIZATION; ISOMERS; MOLECULES; REACTION KINETICS;

EID: 1442357804     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om030590k     Document Type: Article
Times cited : (34)

References (69)
  • 6
    • 0013272402 scopus 로고    scopus 로고
    • Togni, A., Grützmacher, H., Eds.; Wiley-VCH: Weinheim, Germany
    • Tani, K.; Kataoka, Y. In Catalytic Heterofunctionalization; Togni, A., Grützmacher, H., Eds.; Wiley-VCH: Weinheim, Germany, 2001.
    • (2001) Catalytic Heterofunctionalization
    • Tani, K.1    Kataoka, Y.2
  • 43
    • 1442311831 scopus 로고    scopus 로고
    • note
    • The computed geometries were not significantly altered through use of either larger basis sets (ADF basis sets IV and V on the ligands) or the PW91 and BLYP functionals.
  • 44
    • 1442287247 scopus 로고    scopus 로고
    • note
    • We did initially search for five-coordinate forms of Pt(Me)(OMe)-(CO)(dhpe) and located one species with both chelate arms and CO in equatorial positions (E = -3.5 kcal/mol). However, it is not clear how such a species could be formed directly from 1. This five-coordinate species can be formed from 2c by recoordination of the remote phosphine arm.
  • 45
    • 1442360711 scopus 로고    scopus 로고
    • note
    • We thank Prof. C. J. Elsevier for emphasizing the importance of this isomerization process to us.
  • 46
    • 1442336280 scopus 로고    scopus 로고
    • note
    • We rejected the possibility of complete decoordination of the chelating phosphine to give a three-coordinate species, {Pt(CO)(Me)-(OMe)}, which could itself then rearrange on the grounds of the highly unfavorable entropy that would be associated with chelate loss.
  • 54
    • 1442311830 scopus 로고    scopus 로고
    • note
    • Details of 8b and 8c and their related transition states are given as Supporting Information.
  • 55
    • 1442287246 scopus 로고    scopus 로고
    • note
    • R = 21.4 kcal/mol, respectively).
  • 56
    • 1442287248 scopus 로고    scopus 로고
    • note
    • 2 (by 2.8 kcal/mol) can again be understood in terms of the stronger C-O bond formed compared to the C-C bond formed in the acyl.
  • 58
    • 0003998388 scopus 로고
    • Weast, R. C., Ed.; CRC Press: Boca Raton, FL
    • CRC Handbook of Chemistry and Physics; Weast, R. C., Ed.; CRC Press: Boca Raton, FL, 1981.
    • (1981) CRC Handbook of Chemistry and Physics


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.