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

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

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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.
Original languageEnglish
Pages (from-to)49-58
JournalJournal of Molecular Structure
Volume1192
Early online date2 May 2019
DOIs
Publication statusPublished - 15 Sept 2019

Keywords

  • Synthesis
  • Structure
  • Organo-chlorocadmate
  • Acids
  • Theoretical study

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