Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond

Carbonate MCO3 (M = Zn, Cd) can act as both Lewis acid and base to engage in a spodium bond with nitrogen-containing bases (HCN, NHCH2, and NH3) and a chalcogen bond with SeHX (X = F, Cl, OH, OCH3, NH<sub&...

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Autores principales:	Na Liu, Xiaoying Xie, Qingzhong Li
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	chalcogen bonds spodium bonds synergistic effect QTAIM NBO Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/b76d007b459446a5b046f4b6b844088e
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spelling	oai:doaj.org-article:b76d007b459446a5b046f4b6b844088e2021-11-11T18:27:27ZChalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond10.3390/molecules262164431420-3049https://doaj.org/article/b76d007b459446a5b046f4b6b844088e2021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6443https://doaj.org/toc/1420-3049Carbonate MCO<sub>3</sub> (M = Zn, Cd) can act as both Lewis acid and base to engage in a spodium bond with nitrogen-containing bases (HCN, NHCH<sub>2</sub>, and NH<sub>3</sub>) and a chalcogen bond with SeHX (X = F, Cl, OH, OCH<sub>3</sub>, NH<sub>2</sub>, and NHCH<sub>3</sub>), respectively. There is also a weak hydrogen bond in the chalcogen-bonded dyads. Both chalcogen and hydrogen bonds become stronger in the order of F > Cl > OH > OCH<sub>3</sub> > NH<sub>2</sub> > NHCH<sub>3</sub>. The chalcogen-bonded dyads are stabilized by a combination of electrostatic and charge transfer interactions. The interaction energy of chalcogen-bonded dyad is less than −10 kcal/mol at most cases. Furthermore, the chalcogen bond can be strengthened through coexistence with a spodium bond in N-base-MCO<sub>3</sub>-SeHX. The enhancement of chalcogen bond is primarily attributed to the charge transfer interaction. Additionally, the spodium bond is also enhanced by the chalcogen bond although the corresponding enhancing effect is small.Na LiuXiaoying XieQingzhong LiMDPI AGarticlechalcogen bondsspodium bondssynergistic effectQTAIMNBOOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6443, p 6443 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	chalcogen bonds spodium bonds synergistic effect QTAIM NBO Organic chemistry QD241-441
spellingShingle	chalcogen bonds spodium bonds synergistic effect QTAIM NBO Organic chemistry QD241-441 Na Liu Xiaoying Xie Qingzhong Li Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond
description	Carbonate MCO<sub>3</sub> (M = Zn, Cd) can act as both Lewis acid and base to engage in a spodium bond with nitrogen-containing bases (HCN, NHCH<sub>2</sub>, and NH<sub>3</sub>) and a chalcogen bond with SeHX (X = F, Cl, OH, OCH<sub>3</sub>, NH<sub>2</sub>, and NHCH<sub>3</sub>), respectively. There is also a weak hydrogen bond in the chalcogen-bonded dyads. Both chalcogen and hydrogen bonds become stronger in the order of F > Cl > OH > OCH<sub>3</sub> > NH<sub>2</sub> > NHCH<sub>3</sub>. The chalcogen-bonded dyads are stabilized by a combination of electrostatic and charge transfer interactions. The interaction energy of chalcogen-bonded dyad is less than −10 kcal/mol at most cases. Furthermore, the chalcogen bond can be strengthened through coexistence with a spodium bond in N-base-MCO<sub>3</sub>-SeHX. The enhancement of chalcogen bond is primarily attributed to the charge transfer interaction. Additionally, the spodium bond is also enhanced by the chalcogen bond although the corresponding enhancing effect is small.
format	article
author	Na Liu Xiaoying Xie Qingzhong Li
author_facet	Na Liu Xiaoying Xie Qingzhong Li
author_sort	Na Liu
title	Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond
title_short	Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond
title_full	Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond
title_fullStr	Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond
title_full_unstemmed	Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond
title_sort	chalcogen bond involving zinc(ii)/cadmium(ii) carbonate and its enhancement by spodium bond
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/b76d007b459446a5b046f4b6b844088e
work_keys_str_mv	AT naliu chalcogenbondinvolvingzinciicadmiumiicarbonateanditsenhancementbyspodiumbond AT xiaoyingxie chalcogenbondinvolvingzinciicadmiumiicarbonateanditsenhancementbyspodiumbond AT qingzhongli chalcogenbondinvolvingzinciicadmiumiicarbonateanditsenhancementbyspodiumbond
_version_	1718431846061047808

Chalcogen Bond Involving Zinc(II)/Cadmium(II) Carbonate and Its Enhancement by Spodium Bond

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