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

Luigi Cavallo; Steven Patrick 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 Patrick Nolan, Heiko Jacobsen

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

Abstract

In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H-2 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 (Bu-t) groups of the N-heterocyclic (IBu)-Bu-t ligands.

Original language	English
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
Publication status	Published - Oct 2009

Keywords

homogeneous catalysis
hydrogenation
deuteration
N-heterocyclic carbene
density functional calculations
GAUSSIAN-BASIS SETS
C-H ACTIVATION
BOND ACTIVATION
ATOMS LI
APPROXIMATION
ENERGY
KR

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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 H-2 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 (Bu-t) groups of the N-heterocyclic (IBu)-Bu-t ligands.",

keywords = "homogeneous catalysis, hydrogenation, deuteration, N-heterocyclic carbene, density functional calculations, GAUSSIAN-BASIS SETS, C-H ACTIVATION, BOND ACTIVATION, ATOMS LI, APPROXIMATION, ENERGY, KR",

author = "Luigi Cavallo and Nolan, \{Steven Patrick\} and Heiko Jacobsen",

year = "2009",

month = oct,

doi = "10.1139/V09-091",

language = "English",

volume = "87",

pages = "1362--1368",

journal = "Canadian Journal of Chemistry",

issn = "0008-4042",

publisher = "National Research Council of Canada",

number = "10",

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TY - JOUR

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

AU - Cavallo, Luigi

AU - Nolan, Steven Patrick

AU - Jacobsen, Heiko

PY - 2009/10

Y1 - 2009/10

N2 - In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H-2 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 (Bu-t) groups of the N-heterocyclic (IBu)-Bu-t ligands.

AB - In this manuscript, we provide a theoretical rationalization of the mechanisms that control double H-2 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 (Bu-t) groups of the N-heterocyclic (IBu)-Bu-t ligands.

KW - homogeneous catalysis

KW - hydrogenation

KW - deuteration

KW - N-heterocyclic carbene

KW - density functional calculations

KW - GAUSSIAN-BASIS SETS

KW - C-H ACTIVATION

KW - BOND ACTIVATION

KW - ATOMS LI

KW - APPROXIMATION

KW - ENERGY

KW - KR

UR - https://www.scopus.com/pages/publications/70350657083

U2 - 10.1139/V09-091

DO - 10.1139/V09-091

M3 - Article

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

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Keywords

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