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

doi:10.1016/j.molstruc.2019.04.133

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 language	English
Pages (from-to)	49-58
Journal	Journal of Molecular Structure
Volume	1192
Early online date	2 May 2019
DOIs	https://doi.org/10.1016/j.molstruc.2019.04.133
Publication status	Published - 15 Sept 2019

Keywords

Synthesis
Structure
Organo-chlorocadmate
Acids
Theoretical study

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10.1016/j.molstruc.2019.04.133

Harchani_2019_JMS_organo-chlorocadmate_AAM
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
Accepted author manuscript, 5.34 MBLicence: CC BY-NC-ND

Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10] (crystallography data)
Harchani, A. (Creator), Carpenter-Warren, C. L. (Creator), Slawin, A. M. Z. (Creator) & Haddad, A. (Creator), Cambridge Crystallographic Data Centre, 2019
https://dx.doi.org/10.5517/ccdc.csd.cc1zc8m7
Dataset

Cite this

@article{b48655dcd61347e5a43d0e73d2728f4a,

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

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) {\AA}, b = 29.3000(5) {\AA}, c = 7.33927(13) {\AA}. 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.",

keywords = "Synthesis, Structure, Organo-chlorocadmate, Acids, Theoretical study",

author = "Ali Harchani and Carpenter-Warren, {Cameron L.} and Slawin, {Alexandra M. Z.} and Amor Haddad",

note = "This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.",

year = "2019",

month = sep,

day = "15",

doi = "10.1016/j.molstruc.2019.04.133",

language = "English",

volume = "1192",

pages = "49--58",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

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TY - JOUR

T1 - Structure and properties evolution with inorganic and organic acids of a new organo-chlorocadmate compound (C6H20N3)2[Cd2Cl10]

T2 - theoretical approach

AU - Harchani, Ali

AU - Carpenter-Warren, Cameron L.

AU - Slawin, Alexandra M. Z.

AU - Haddad, Amor

N1 - This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.

PY - 2019/9/15

Y1 - 2019/9/15

N2 - 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.

AB - 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.

KW - Synthesis

KW - Structure

KW - Organo-chlorocadmate

KW - Acids

KW - Theoretical study

U2 - 10.1016/j.molstruc.2019.04.133

DO - 10.1016/j.molstruc.2019.04.133

M3 - Article

SN - 0022-2860

VL - 1192

SP - 49

EP - 58

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

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

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

Cite this

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