Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory

Boris B. Averkiev; Yan Zhao; Donald G. Truhlar

doi:10.1016/j.molcata.2010.03.016

Binding energy of d¹⁰ transition metals to alkenes by wave function theory and density functional theory

Boris B. Averkiev, Yan Zhao, Donald G. Truhlar

Chemistry (Twin Cities)

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

47 Scopus citations

Abstract

It is shown that new density functionals provide accurate binding energies for conjugated alkenes in Pd and Pt complexes.

Original language	English (US)
Pages (from-to)	80-88
Number of pages	9
Journal	Journal of Molecular Catalysis A: Chemical
Volume	324
Issue number	1-2
DOIs	https://doi.org/10.1016/j.molcata.2010.03.016
State	Published - 2010

Keywords

Binding energy
Brueckner coupled cluster calculations
Conjugated pi systems
Density functionals
Pd and Pt complexes

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10.1016/j.molcata.2010.03.016

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Cite this

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title = "Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory",

abstract = "It is shown that new density functionals provide accurate binding energies for conjugated alkenes in Pd and Pt complexes.",

keywords = "Binding energy, Brueckner coupled cluster calculations, Conjugated pi systems, Density functionals, Pd and Pt complexes",

author = "Averkiev, {Boris B.} and Yan Zhao and Truhlar, {Donald G.}",

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AU - Averkiev, Boris B.

AU - Zhao, Yan

AU - Truhlar, Donald G.

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KW - Conjugated pi systems

KW - Density functionals

KW - Pd and Pt complexes

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