Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

Supramolecular catalytic assemblies attract enormous interest due to their activity that rivals natural enzymes. Using ab initio molecular dynamics, the authors show that a gold catalyst in a Ga4L612- nanocage, while impeded by reorganization energy, is accelerated by hosting a catalytic water molec...

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Autores principales:	Valerie Vaissier Welborn, Wan-Lu Li, Teresa Head-Gordon
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/d4641421454f4b9596c12650b4454064
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spelling	oai:doaj.org-article:d4641421454f4b9596c12650b44540642021-12-02T15:39:11ZInterplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold10.1038/s41467-019-14251-62041-1723https://doaj.org/article/d4641421454f4b9596c12650b44540642020-01-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-14251-6https://doaj.org/toc/2041-1723Supramolecular catalytic assemblies attract enormous interest due to their activity that rivals natural enzymes. Using ab initio molecular dynamics, the authors show that a gold catalyst in a Ga4L612- nanocage, while impeded by reorganization energy, is accelerated by hosting a catalytic water molecule.Valerie Vaissier WelbornWan-Lu LiTeresa Head-GordonNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-6 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Valerie Vaissier Welborn Wan-Lu Li Teresa Head-Gordon Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
description	Supramolecular catalytic assemblies attract enormous interest due to their activity that rivals natural enzymes. Using ab initio molecular dynamics, the authors show that a gold catalyst in a Ga4L612- nanocage, while impeded by reorganization energy, is accelerated by hosting a catalytic water molecule.
format	article
author	Valerie Vaissier Welborn Wan-Lu Li Teresa Head-Gordon
author_facet	Valerie Vaissier Welborn Wan-Lu Li Teresa Head-Gordon
author_sort	Valerie Vaissier Welborn
title	Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
title_short	Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
title_full	Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
title_fullStr	Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
title_full_unstemmed	Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
title_sort	interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/d4641421454f4b9596c12650b4454064
work_keys_str_mv	AT valerievaissierwelborn interplayofwaterandasupramolecularcapsuleforcatalysisofreductiveeliminationreactionfromgold AT wanluli interplayofwaterandasupramolecularcapsuleforcatalysisofreductiveeliminationreactionfromgold AT teresaheadgordon interplayofwaterandasupramolecularcapsuleforcatalysisofreductiveeliminationreactionfromgold
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Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

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