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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	6115-6128
Number of pages	14
Journal	Journal of the American Chemical Society
Volume	108
Issue number	20
DOIs	https://doi.org/10.1021/ja00280a003
Publication status	Published - 1 Jan 1986
Externally published	Yes

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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.",

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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.

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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

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