The role of cations in the interactions between anionic N-heterocycles and SO2

Abstract Our study shows that cation plays a more important role in the interactions between anionic N-heterocycles and SO2 than in the NHC-CO2 case. The adducts of NHC, SO2 and cation often exhibit multiple stable configurations with close energies rather than the only reported “CO2-sandwiched” pla...

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Autores principales:	Chenchen Li, Dongmei Lu, Chao Wu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d57a5a99b64a4f34a6d7e5bad913f6b3
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spelling	oai:doaj.org-article:d57a5a99b64a4f34a6d7e5bad913f6b32021-12-02T16:08:13ZThe role of cations in the interactions between anionic N-heterocycles and SO210.1038/s41598-018-25432-62045-2322https://doaj.org/article/d57a5a99b64a4f34a6d7e5bad913f6b32018-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-25432-6https://doaj.org/toc/2045-2322Abstract Our study shows that cation plays a more important role in the interactions between anionic N-heterocycles and SO2 than in the NHC-CO2 case. The adducts of NHC, SO2 and cation often exhibit multiple stable configurations with close energies rather than the only reported “CO2-sandwiched” planar NHC-CO2-cation structure. The structural diversity makes the models omitting cation inappropriate for predicting the SO2 capture products, which also leads to less clear trends of the cation effects than those observed in the CO2 case. The detailed cation effects are discussed in the text.Chenchen LiDongmei LuChao WuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Chenchen Li Dongmei Lu Chao Wu The role of cations in the interactions between anionic N-heterocycles and SO2
description	Abstract Our study shows that cation plays a more important role in the interactions between anionic N-heterocycles and SO2 than in the NHC-CO2 case. The adducts of NHC, SO2 and cation often exhibit multiple stable configurations with close energies rather than the only reported “CO2-sandwiched” planar NHC-CO2-cation structure. The structural diversity makes the models omitting cation inappropriate for predicting the SO2 capture products, which also leads to less clear trends of the cation effects than those observed in the CO2 case. The detailed cation effects are discussed in the text.
format	article
author	Chenchen Li Dongmei Lu Chao Wu
author_facet	Chenchen Li Dongmei Lu Chao Wu
author_sort	Chenchen Li
title	The role of cations in the interactions between anionic N-heterocycles and SO2
title_short	The role of cations in the interactions between anionic N-heterocycles and SO2
title_full	The role of cations in the interactions between anionic N-heterocycles and SO2
title_fullStr	The role of cations in the interactions between anionic N-heterocycles and SO2
title_full_unstemmed	The role of cations in the interactions between anionic N-heterocycles and SO2
title_sort	role of cations in the interactions between anionic n-heterocycles and so2
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/d57a5a99b64a4f34a6d7e5bad913f6b3
work_keys_str_mv	AT chenchenli theroleofcationsintheinteractionsbetweenanionicnheterocyclesandso2 AT dongmeilu theroleofcationsintheinteractionsbetweenanionicnheterocyclesandso2 AT chaowu theroleofcationsintheinteractionsbetweenanionicnheterocyclesandso2 AT chenchenli roleofcationsintheinteractionsbetweenanionicnheterocyclesandso2 AT dongmeilu roleofcationsintheinteractionsbetweenanionicnheterocyclesandso2 AT chaowu roleofcationsintheinteractionsbetweenanionicnheterocyclesandso2
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The role of cations in the interactions between anionic N-heterocycles and SO2

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