Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10] : theoretical approach

Harchani, Ali; Carpenter-Warren, Cameron L.; Slawin, Alexandra M. Z.; Haddad, Amor

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dc.contributor.author	Harchani, Ali
dc.contributor.author	Carpenter-Warren, Cameron L.
dc.contributor.author	Slawin, Alexandra M. Z.
dc.contributor.author	Haddad, Amor
dc.date.accessioned	2020-05-01T23:33:49Z
dc.date.available	2020-05-01T23:33:49Z
dc.date.issued	2019-09-15
dc.identifier.citation	Harchani , A , Carpenter-Warren , C L , Slawin , A M Z & Haddad , A 2019 , ' Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C 6 H 20 N 3 ) 2 [Cd 2 Cl 10 ] : theoretical approach ' , Journal of Molecular Structure , vol. 1192 , pp. 49-58 . https://doi.org/10.1016/j.molstruc.2019.04.133	en
dc.identifier.issn	0022-2860
dc.identifier.other	PURE: 258848357
dc.identifier.other	PURE UUID: b48655dc-d613-47e5-a43d-0e73d2728f4a
dc.identifier.other	RIS: urn:19D5844E217BA8E1438CC9F6E2C88D56
dc.identifier.other	ORCID: /0000-0002-9527-6418/work/57088432
dc.identifier.other	Scopus: 85065489581
dc.identifier.other	WOS: 000469236000007
dc.identifier.uri	http://hdl.handle.net/10023/19878
dc.description	This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.	en
dc.description.abstract	This work describes the theoretical studies of the reactivity, electrical and thermodynamic properties of a novel organo-chlorocadmate complex (C6H20N3)2[Cd2Cl10] and its inorganic and organic acid derivatives. The synthesis and crystal structure are described, with the compound crystallizing in the orthorhombic (Pnma) space group with unit cell parameters: a = 7.25494(11) Å, b = 29.3000(5) Å, c = 7.33927(13) Å. The semi-empirical calculations reveal that not only are all of the derivatives semiconductors, but also that the inclusion of acids in the structure alter the electrical and thermodynamic properties significantly, demonstrating a systematic and easy method for tuning the materials reactivity along with other desirable properties.
dc.language.iso	eng
dc.relation.ispartof	Journal of Molecular Structure	en
dc.rights	Copyright © 2019 Elsevier B.V. All rights reserved. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1016/j.molstruc.2019.04.133	en
dc.subject	Synthesis	en
dc.subject	Structure	en
dc.subject	Organo-chlorocadmate	en
dc.subject	Acids	en
dc.subject	Theoretical study	en
dc.subject	QD Chemistry	en
dc.subject	DAS	en
dc.subject.lcc	QD	en
dc.title	Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10] : theoretical approach	en
dc.type	Journal article	en
dc.description.version	Postprint	en
dc.contributor.institution	University of St Andrews.School of Chemistry	en
dc.contributor.institution	University of St Andrews.EaSTCHEM	en
dc.identifier.doi	https://doi.org/10.1016/j.molstruc.2019.04.133
dc.description.status	Peer reviewed	en
dc.date.embargoedUntil	2020-05-02

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