Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10] : theoretical approach
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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.
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
Journal of Molecular Structure
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
DescriptionThis work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.
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