Theoretical study of the mechanism of CO and acetylene migratory insertions into pt-cp* bonds

Alireza Ariafard; Hossein Ghari; Amin Hossein Bagi; Allan J. Canty; Brian F. Yates

doi:10.1021/om500273x

Theoretical study of the mechanism of CO and acetylene migratory insertions into pt-cp* bonds

Alireza Ariafard^*, Hossein Ghari, Amin Hossein Bagi, Allan J. Canty, Brian F. Yates

^*Corresponding author for this work

Research School of Chemistry

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

2 Citations (Scopus)

Abstract

Density functional theory computation for the reaction of CpPt(CO)I with PMe₃ indicates that insertion of CO into the Pt-Cp* bond of CpPt(CO)(PMe₃)I proceeds via interaction of a π orbital of Cp* with a π* orbital of CO. A similar pathway is predicted for an insertion reaction of the acetylene complex CpPt(C₂H ₂)(PMe₃)I. The conventional mechanism for CO and acetylene insertions, involving direct insertion into the Pt-C bond, is shown to be inoperative in this system.

Original language	English
Pages (from-to)	2384-2387
Number of pages	4
Journal	Organometallics
Volume	33
Issue number	9
DOIs	https://doi.org/10.1021/om500273x
Publication status	Published - 12 May 2014

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title = "Theoretical study of the mechanism of CO and acetylene migratory insertions into pt-cp* bonds",

abstract = "Density functional theory computation for the reaction of CpPt(CO)I with PMe3 indicates that insertion of CO into the Pt-Cp* bond of CpPt(CO)(PMe3)I proceeds via interaction of a π orbital of Cp* with a π* orbital of CO. A similar pathway is predicted for an insertion reaction of the acetylene complex CpPt(C2H 2)(PMe3)I. The conventional mechanism for CO and acetylene insertions, involving direct insertion into the Pt-C bond, is shown to be inoperative in this system.",

author = "Alireza Ariafard and Hossein Ghari and {Hossein Bagi}, Amin and Canty, {Allan J.} and Yates, {Brian F.}",

year = "2014",

month = may,

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doi = "10.1021/om500273x",

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TY - JOUR

T1 - Theoretical study of the mechanism of CO and acetylene migratory insertions into pt-cp* bonds

AU - Ariafard, Alireza

AU - Ghari, Hossein

AU - Hossein Bagi, Amin

AU - Canty, Allan J.

AU - Yates, Brian F.

PY - 2014/5/12

Y1 - 2014/5/12

N2 - Density functional theory computation for the reaction of CpPt(CO)I with PMe3 indicates that insertion of CO into the Pt-Cp* bond of CpPt(CO)(PMe3)I proceeds via interaction of a π orbital of Cp* with a π* orbital of CO. A similar pathway is predicted for an insertion reaction of the acetylene complex CpPt(C2H 2)(PMe3)I. The conventional mechanism for CO and acetylene insertions, involving direct insertion into the Pt-C bond, is shown to be inoperative in this system.

AB - Density functional theory computation for the reaction of CpPt(CO)I with PMe3 indicates that insertion of CO into the Pt-Cp* bond of CpPt(CO)(PMe3)I proceeds via interaction of a π orbital of Cp* with a π* orbital of CO. A similar pathway is predicted for an insertion reaction of the acetylene complex CpPt(C2H 2)(PMe3)I. The conventional mechanism for CO and acetylene insertions, involving direct insertion into the Pt-C bond, is shown to be inoperative in this system.

UR - http://www.scopus.com/inward/record.url?scp=84900425954&partnerID=8YFLogxK

U2 - 10.1021/om500273x

DO - 10.1021/om500273x

M3 - Article

AN - SCOPUS:84900425954

SN - 0276-7333

VL - 33

SP - 2384

EP - 2387

JO - Organometallics

JF - Organometallics

IS - 9

ER -

Theoretical study of the mechanism of CO and acetylene migratory insertions into pt-cp* bonds

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