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Volumn 22, Issue 22, 2003, Pages 4547-4556

Theoretical study of CO migratory insertion reactions with group 10 metal-alkyl and -alkoxide bonds

Author keywords

[No Author keywords available]

Indexed keywords

METALS INSERTION; MIGRATORY INSERTION REACTIONS; PHOSPHINE;

EID: 0344062723     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om030459c     Document Type: Article
Times cited : (49)

References (81)
  • 65
    • 0345533282 scopus 로고    scopus 로고
    • note
    • Test calculations run with both larger basis sets (ADF basis sets IV and V on the ligands) and the PW91 and BLYP functionals gave no significant computed geometrical changes. Further calculations showed the orientation of the OMe ligand does not effect the O-Me bond length.
  • 67
    • 0344671006 scopus 로고    scopus 로고
    • note
    • 2 occurred with minimal activation barriers.
  • 69
    • 0345533281 scopus 로고    scopus 로고
    • note
    • 2 would lead to methoxycarbonyl formation via TS-2a(O), but starting from the cis isomer would favor acyl formation via 2b-TS(C).
  • 70
    • 0001752768 scopus 로고    scopus 로고
    • Cambridge Structural Database
    • Cambridge Structural Database. (a) Allen, F. H. Acta Crystallogr. 2002, B58, 380.
    • (2002) Acta Crystallogr. , vol.B58 , pp. 380
    • Allen, F.H.1
  • 72
    • 0345101843 scopus 로고    scopus 로고
    • note
    • 2. Cartesian coordinates for 2b(Pd/Pt)-TS(C) and 2c(Pd/Pt)-TS(O) are given in the Supporting Information.
  • 74
    • 0344670984 scopus 로고    scopus 로고
    • note
    • Me 6(Ni).
  • 75
    • 0344239520 scopus 로고    scopus 로고
    • note
    • PH3 6(Pt)).
  • 77
    • 0344670983 scopus 로고    scopus 로고
    • note
    • C(O)Me isomer is the most stable form for all three metals.
  • 79
    • 0344239521 scopus 로고    scopus 로고
    • note
    • Indeed, taking only the metal-ligand bond strengths into account suggests inserion into the M-Me bond would be slightly favored for M = Ni by 2.7 kcal/mol but that insertion into the M-OMe bonds would be favored by 1.0 and 5.5 kcal/mol for M = Pd and Pt, respectively.
  • 80
    • 0003998388 scopus 로고
    • Weast, R. C., Ed.; CRC Press Inc.: Boca Raton
    • CRC Handbook of Chemistry and Physics, Weast, R. C., Ed.; CRC Press Inc.: Boca Raton, 1981.
    • (1981) CRC Handbook of Chemistry and Physics
  • 81
    • 0345101812 scopus 로고    scopus 로고
    • note; Work in progress
    • Initial calculations indicate that CO migratory insertion with Ni - OPh bonds is significantly less favorale than the same reaction with Ni - OMe bonds. Neave, G. W. Work in progress.
    • Neave, G.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.