Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study

G.T. de Jong; F.M. Bickelhaupt

doi:10.1021/jp053587i

Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study

G.T. de Jong
, F.M. Bickelhaupt

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

We have computed a state-of-the-art benchmark potential energy surface (PES) for two reaction pathways (oxidative insertion, OxIn, and S

Original language	English
Pages (from-to)	9685-99
Journal	Journal of Physical Chemistry A
Volume	109
Issue number	42
DOIs	https://doi.org/10.1021/jp053587i
Publication status	Published - 2005

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title = "Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study",

abstract = "We have computed a state-of-the-art benchmark potential energy surface (PES) for two reaction pathways (oxidative insertion, OxIn, and S",

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doi = "10.1021/jp053587i",

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journal = "Journal of Physical Chemistry A",

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AU - de Jong, G.T.

AU - Bickelhaupt, F.M.

PY - 2005

Y1 - 2005

N2 - We have computed a state-of-the-art benchmark potential energy surface (PES) for two reaction pathways (oxidative insertion, OxIn, and S

AB - We have computed a state-of-the-art benchmark potential energy surface (PES) for two reaction pathways (oxidative insertion, OxIn, and S

U2 - 10.1021/jp053587i

DO - 10.1021/jp053587i

M3 - Article

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VL - 109

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EP - 9699

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 42

ER -

Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study

Abstract

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