A computational view on the reactions of hydrocarbons with coinage metal complexes

Maria Besora; Ataualpa A.C. Braga; W. M.C. Sameera; Juan Urbano; Manuel R. Fructos; Pedro J. Pérez; Feliu Maseras

doi:10.1016/j.jorganchem.2014.10.009

A computational view on the reactions of hydrocarbons with coinage metal complexes

Maria Besora, Ataualpa A.C. Braga, W. M.C. Sameera, Juan Urbano, Manuel R. Fructos, Pedro J. Pérez, Feliu Maseras

Department of Chemistry

Research output: Contribution to journal › Review article › Research › peer-review

34 Citations (Scopus)

Abstract

© 2014 Elsevier B.V. All rights reserved. Abstract Computational chemistry plays a key role in the construction of the current understanding of the reaction mechanisms for the reaction of coinage metal complexes with hydrocarbons. Carbene precursors (diazo compounds) or nitrene precursors (hypervalent iodine compounds or azides) react with the catalyst complexes giving rise to highly reactive metallocarbene or metallonitrene intermediates, which are difficult to observe experimentally. DFT calculations allow the characterization of these intermediates and of their reactivity with hydrocarbons, leading to C-H insertion, aziridination or oxazole synthesis. This review summarizes computational work in the last decade in this research field, which has progressed in collaboration with experimental knowledge on these systems.

Original language	English
Article number	18751
Pages (from-to)	2-12
Journal	Journal of Organometallic Chemistry
Volume	784
DOIs	https://doi.org/10.1016/j.jorganchem.2014.10.009
Publication status	Published - 15 May 2015

Keywords

Carbene
Coinage metals
Computational chemistry
DFT calculations
Nitrene
Reaction mechanisms

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10.1016/j.jorganchem.2014.10.009

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title = "A computational view on the reactions of hydrocarbons with coinage metal complexes",

abstract = "{\textcopyright} 2014 Elsevier B.V. All rights reserved. Abstract Computational chemistry plays a key role in the construction of the current understanding of the reaction mechanisms for the reaction of coinage metal complexes with hydrocarbons. Carbene precursors (diazo compounds) or nitrene precursors (hypervalent iodine compounds or azides) react with the catalyst complexes giving rise to highly reactive metallocarbene or metallonitrene intermediates, which are difficult to observe experimentally. DFT calculations allow the characterization of these intermediates and of their reactivity with hydrocarbons, leading to C-H insertion, aziridination or oxazole synthesis. This review summarizes computational work in the last decade in this research field, which has progressed in collaboration with experimental knowledge on these systems.",

keywords = "Carbene, Coinage metals, Computational chemistry, DFT calculations, Nitrene, Reaction mechanisms",

author = "Maria Besora and Braga, {Ataualpa A.C.} and Sameera, {W. M.C.} and Juan Urbano and Fructos, {Manuel R.} and P{\'e}rez, {Pedro J.} and Feliu Maseras",

year = "2015",

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doi = "10.1016/j.jorganchem.2014.10.009",

language = "English",

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TY - JOUR

T1 - A computational view on the reactions of hydrocarbons with coinage metal complexes

AU - Besora, Maria

AU - Braga, Ataualpa A.C.

AU - Sameera, W. M.C.

AU - Urbano, Juan

AU - Fructos, Manuel R.

AU - Pérez, Pedro J.

AU - Maseras, Feliu

PY - 2015/5/15

Y1 - 2015/5/15

N2 - © 2014 Elsevier B.V. All rights reserved. Abstract Computational chemistry plays a key role in the construction of the current understanding of the reaction mechanisms for the reaction of coinage metal complexes with hydrocarbons. Carbene precursors (diazo compounds) or nitrene precursors (hypervalent iodine compounds or azides) react with the catalyst complexes giving rise to highly reactive metallocarbene or metallonitrene intermediates, which are difficult to observe experimentally. DFT calculations allow the characterization of these intermediates and of their reactivity with hydrocarbons, leading to C-H insertion, aziridination or oxazole synthesis. This review summarizes computational work in the last decade in this research field, which has progressed in collaboration with experimental knowledge on these systems.

AB - © 2014 Elsevier B.V. All rights reserved. Abstract Computational chemistry plays a key role in the construction of the current understanding of the reaction mechanisms for the reaction of coinage metal complexes with hydrocarbons. Carbene precursors (diazo compounds) or nitrene precursors (hypervalent iodine compounds or azides) react with the catalyst complexes giving rise to highly reactive metallocarbene or metallonitrene intermediates, which are difficult to observe experimentally. DFT calculations allow the characterization of these intermediates and of their reactivity with hydrocarbons, leading to C-H insertion, aziridination or oxazole synthesis. This review summarizes computational work in the last decade in this research field, which has progressed in collaboration with experimental knowledge on these systems.

KW - Carbene

KW - Coinage metals

KW - Computational chemistry

KW - DFT calculations

KW - Nitrene

KW - Reaction mechanisms

U2 - 10.1016/j.jorganchem.2014.10.009

DO - 10.1016/j.jorganchem.2014.10.009

M3 - Review article

SN - 0022-328X

VL - 784

SP - 2

EP - 12

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

M1 - 18751

ER -

A computational view on the reactions of hydrocarbons with coinage metal complexes

Abstract

Keywords

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