Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C–H and C–C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes

John J. Low; William A. Goddard

doi:10.1021/ja00280a003

Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C–H and C–C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes

John J. Low
, William A. Goddard

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

Ab initio calculations were carried out on Pt(CH₃)₂(Cl)₂(PH₃)₂ and on various Mt(R₁)(R₂)(PH₃)₂ complexes (where Mt = Pd or Pt; R₁, R₂ = H or CH₃) in order to elucidate the differences in reductive H–C and C–C coupling from Pd(II), Pt(II), and Pt(IV) complexes. These studies explain why (1) reductive C–C coupling is facile for Pd(II), favorable for Pt(IV), and unobserved for Pt(II) systems, while (2) reductive H–C coupling is facile for Pt(II) and Pd(II) systems, and (3) oxidative addition is favorable only for the addition of H₂ to Pt(0) systems.

langue originale	Anglais
Pages (de - à)	6115-6128
Nombre de pages	14
journal	Journal of the American Chemical Society
Volume	108
Numéro de publication	20
Les DOIs	https://doi.org/10.1021/ja00280a003
état	Publié - 1 janv. 1986
Modification externe	Oui

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10.1021/ja00280a003

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title = "Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C–H and C–C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes",

abstract = "Ab initio calculations were carried out on Pt(CH3)2(Cl)2(PH3)2 and on various Mt(R1)(R2)(PH3)2 complexes (where Mt = Pd or Pt; R1, R2 = H or CH3) in order to elucidate the differences in reductive H–C and C–C coupling from Pd(II), Pt(II), and Pt(IV) complexes. These studies explain why (1) reductive C–C coupling is facile for Pd(II), favorable for Pt(IV), and unobserved for Pt(II) systems, while (2) reductive H–C coupling is facile for Pt(II) and Pd(II) systems, and (3) oxidative addition is favorable only for the addition of H2 to Pt(0) systems.",

author = "Low, \{John J.\} and Goddard, \{William A.\}",

year = "1986",

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day = "1",

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Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C–H and C–C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes. / Low, John J.; Goddard, William A.
Dans: Journal of the American Chemical Society, Vol 108, Numéro 20, 01.01.1986, p. 6115-6128.

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

TY - JOUR

T1 - Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C–H and C–C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes

AU - Low, John J.

AU - Goddard, William A.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - Ab initio calculations were carried out on Pt(CH3)2(Cl)2(PH3)2 and on various Mt(R1)(R2)(PH3)2 complexes (where Mt = Pd or Pt; R1, R2 = H or CH3) in order to elucidate the differences in reductive H–C and C–C coupling from Pd(II), Pt(II), and Pt(IV) complexes. These studies explain why (1) reductive C–C coupling is facile for Pd(II), favorable for Pt(IV), and unobserved for Pt(II) systems, while (2) reductive H–C coupling is facile for Pt(II) and Pd(II) systems, and (3) oxidative addition is favorable only for the addition of H2 to Pt(0) systems.

AB - Ab initio calculations were carried out on Pt(CH3)2(Cl)2(PH3)2 and on various Mt(R1)(R2)(PH3)2 complexes (where Mt = Pd or Pt; R1, R2 = H or CH3) in order to elucidate the differences in reductive H–C and C–C coupling from Pd(II), Pt(II), and Pt(IV) complexes. These studies explain why (1) reductive C–C coupling is facile for Pd(II), favorable for Pt(IV), and unobserved for Pt(II) systems, while (2) reductive H–C coupling is facile for Pt(II) and Pd(II) systems, and (3) oxidative addition is favorable only for the addition of H2 to Pt(0) systems.

UR - https://www.scopus.com/pages/publications/0342321373

U2 - 10.1021/ja00280a003

DO - 10.1021/ja00280a003

M3 - Article

AN - SCOPUS:0342321373

SN - 0002-7863

VL - 108

SP - 6115

EP - 6128

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 20

ER -

Theoretical Studies of Oxidative Addition and Reductive Elimination. 3. C–H and C–C Reductive Coupling from Palladium and Platinum Bis(phosphine) Complexes

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