Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

Luigi Cavallo; Steven P. Nolan; Heiko Jacobsen

doi:10.1139/V09-091

Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

Luigi Cavallo^*, Steven P. Nolan, Heiko Jacobsen

^*Corresponding author for this work

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

6 Scopus citations

Abstract

In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H₂ addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can explain the experimentally observed incorporation of deuterium into the tert-Butyl (^tBu) groups of the N-heterocyclic ItBu ligands.

Original language	English (US)
Pages (from-to)	1362-1368
Number of pages	7
Journal	Canadian Journal of Chemistry
Volume	87
Issue number	10
DOIs	https://doi.org/10.1139/V09-091
State	Published - Oct 2009
Externally published	Yes

Keywords

Density functional calculations
Deuteration
Homogeneous catalysis
Hydrogenation
N-heterocyclic carbene

ASJC Scopus subject areas

Catalysis
General Chemistry
Organic Chemistry

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10.1139/V09-091

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title = "Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex",

abstract = "In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can explain the experimentally observed incorporation of deuterium into the tert-Butyl (tBu) groups of the N-heterocyclic ItBu ligands.",

keywords = "Density functional calculations, Deuteration, Homogeneous catalysis, Hydrogenation, N-heterocyclic carbene",

author = "Luigi Cavallo and Nolan, {Steven P.} and Heiko Jacobsen",

year = "2009",

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doi = "10.1139/V09-091",

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T1 - Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

AU - Cavallo, Luigi

AU - Nolan, Steven P.

AU - Jacobsen, Heiko

PY - 2009/10

Y1 - 2009/10

N2 - In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can explain the experimentally observed incorporation of deuterium into the tert-Butyl (tBu) groups of the N-heterocyclic ItBu ligands.

AB - In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H2 addition to an unsaturated 14 e cationic Ir(III) complex to yield a dihydride Ir(III) complex. Further, we also present two mechanisms that can explain the experimentally observed incorporation of deuterium into the tert-Butyl (tBu) groups of the N-heterocyclic ItBu ligands.

KW - Density functional calculations

KW - Deuteration

KW - Homogeneous catalysis

KW - Hydrogenation

KW - N-heterocyclic carbene

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U2 - 10.1139/V09-091

DO - 10.1139/V09-091

M3 - Article

AN - SCOPUS:70350657083

SN - 0008-4042

VL - 87

SP - 1362

EP - 1368

JO - Canadian Journal of Chemistry

JF - Canadian Journal of Chemistry

IS - 10

ER -

Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex

Abstract

Keywords

ASJC Scopus subject areas

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