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Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10] : theoretical approach
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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 | 258848357 | |
dc.identifier | b48655dc-d613-47e5-a43d-0e73d2728f4a | |
dc.identifier | 85065489581 | |
dc.identifier | 000469236000007 | |
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 | RIS: urn:19D5844E217BA8E1438CC9F6E2C88D56 | |
dc.identifier.other | ORCID: /0000-0002-9527-6418/work/57088432 | |
dc.identifier.uri | https://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.format.extent | 5599397 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Molecular Structure | 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.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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