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dc.contributor.authorHarchani, Ali
dc.contributor.authorCarpenter-Warren, Cameron L.
dc.contributor.authorSlawin, Alexandra M. Z.
dc.contributor.authorHaddad, Amor
dc.identifier.citationHarchani , 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 .
dc.identifier.otherPURE: 258848357
dc.identifier.otherPURE UUID: b48655dc-d613-47e5-a43d-0e73d2728f4a
dc.identifier.otherRIS: urn:19D5844E217BA8E1438CC9F6E2C88D56
dc.identifier.otherORCID: /0000-0002-9527-6418/work/57088432
dc.identifier.otherScopus: 85065489581
dc.identifier.otherWOS: 000469236000007
dc.descriptionThis work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.en
dc.description.abstractThis 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.relation.ispartofJournal of Molecular Structureen
dc.rightsCopyright © 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
dc.subjectTheoretical studyen
dc.subjectQD Chemistryen
dc.titleStructure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10] : theoretical approachen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.description.statusPeer revieweden

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