A dynamical density functional study of CO migration in the Reppe carbonylation

F. De Angelis; N. Re; A. Sgamellotti; A. Selloni; J. Weber; C. Floriani

doi:10.1016/S0009-2614(98)00549-1

A dynamical density functional study of CO migration in the Reppe carbonylation

F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber, C. Floriani

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

11 Scopus citations

Abstract

The migrative insertion of CO into the Ni-CH=CH₂ bond has been investigated by both static and dynamic density functional methods. The stationary points of the potential surface for the migrative insertion of CO into the Ni-CH=CH₂ bond have been characterized using Cl(CO)₂Ni-CH=CH₂ as a model compound. Such a reaction has been found exothermic by 16 kJ mol^-1, with an energy barrier of 9 kJ mol^-1. Dynamic simulations have also been performed on Cl(CO)₂Ni-CH=CH₂ and show that the migrative insertion begins from the cis isomer and occurs via a simultaneous detachment of the vinyl group from the metal and formation of the vinyl-carbonyl bond.

Original language	English (US)
Pages (from-to)	57-63
Number of pages	7
Journal	Chemical Physics Letters
Volume	291
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)00549-1
State	Published - Jul 10 1998
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(98)00549-1

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@article{7a27b37faef14590bd2a89a68311dc79,

title = "A dynamical density functional study of CO migration in the Reppe carbonylation",

abstract = "The migrative insertion of CO into the Ni-CH=CH2 bond has been investigated by both static and dynamic density functional methods. The stationary points of the potential surface for the migrative insertion of CO into the Ni-CH=CH2 bond have been characterized using Cl(CO)2Ni-CH=CH2 as a model compound. Such a reaction has been found exothermic by 16 kJ mol-1, with an energy barrier of 9 kJ mol-1. Dynamic simulations have also been performed on Cl(CO)2Ni-CH=CH2 and show that the migrative insertion begins from the cis isomer and occurs via a simultaneous detachment of the vinyl group from the metal and formation of the vinyl-carbonyl bond.",

author = "\{De Angelis\}, F. and N. Re and A. Sgamellotti and A. Selloni and J. Weber and C. Floriani",

note = "Funding Information: The present work has been carried out in the context of the COST D3 European Action. We like to thank A. Pasquarello for helpful discussions. We would like to thank CINECA, the Swiss National Science Foundation and the CNR strategic project `Computational Modeling of Complex Molecular Systems' for financial support.",

year = "1998",

month = jul,

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doi = "10.1016/S0009-2614(98)00549-1",

language = "English (US)",

volume = "291",

pages = "57--63",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

number = "1-2",

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TY - JOUR

T1 - A dynamical density functional study of CO migration in the Reppe carbonylation

AU - De Angelis, F.

AU - Re, N.

AU - Sgamellotti, A.

AU - Selloni, A.

AU - Weber, J.

AU - Floriani, C.

N1 - Funding Information: The present work has been carried out in the context of the COST D3 European Action. We like to thank A. Pasquarello for helpful discussions. We would like to thank CINECA, the Swiss National Science Foundation and the CNR strategic project `Computational Modeling of Complex Molecular Systems' for financial support.

PY - 1998/7/10

Y1 - 1998/7/10

N2 - The migrative insertion of CO into the Ni-CH=CH2 bond has been investigated by both static and dynamic density functional methods. The stationary points of the potential surface for the migrative insertion of CO into the Ni-CH=CH2 bond have been characterized using Cl(CO)2Ni-CH=CH2 as a model compound. Such a reaction has been found exothermic by 16 kJ mol-1, with an energy barrier of 9 kJ mol-1. Dynamic simulations have also been performed on Cl(CO)2Ni-CH=CH2 and show that the migrative insertion begins from the cis isomer and occurs via a simultaneous detachment of the vinyl group from the metal and formation of the vinyl-carbonyl bond.

AB - The migrative insertion of CO into the Ni-CH=CH2 bond has been investigated by both static and dynamic density functional methods. The stationary points of the potential surface for the migrative insertion of CO into the Ni-CH=CH2 bond have been characterized using Cl(CO)2Ni-CH=CH2 as a model compound. Such a reaction has been found exothermic by 16 kJ mol-1, with an energy barrier of 9 kJ mol-1. Dynamic simulations have also been performed on Cl(CO)2Ni-CH=CH2 and show that the migrative insertion begins from the cis isomer and occurs via a simultaneous detachment of the vinyl group from the metal and formation of the vinyl-carbonyl bond.

UR - https://www.scopus.com/pages/publications/0032503706

UR - https://www.scopus.com/inward/citedby.url?scp=0032503706&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(98)00549-1

DO - 10.1016/S0009-2614(98)00549-1

M3 - Article

AN - SCOPUS:0032503706

SN - 0009-2614

VL - 291

SP - 57

EP - 63

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

A dynamical density functional study of CO migration in the Reppe carbonylation

Abstract

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