Studies on Chemical Reactivity of <i>p</i>-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

Amel Bendjeddou; Tahar Abbaz; Abdelkrim Gouasmia; Didier Villemin

doi:doi:10.11648/j.ajac.20160403.16

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Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches

Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin

Published in American Journal of Applied Chemistry (Volume 4, Issue 3)

Received: 15 May 2016 Accepted: 23 May 2016 Published: 1 June 2016

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Abstract

The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.

Published in	American Journal of Applied Chemistry (Volume 4, Issue 3)
DOI	10.11648/j.ajac.20160403.16
Page(s)	104-110
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

Tetrathiafulvalenes, Density Functional Theory, Computational Chemistry, Electronic Structure, Quantum Chemical Calculations

References

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APA Style

Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin. (2016). Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches. American Journal of Applied Chemistry, 4(3), 104-110. https://doi.org/10.11648/j.ajac.20160403.16

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ACS Style

Amel Bendjeddou; Tahar Abbaz; Abdelkrim Gouasmia; Didier Villemin. Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches. Am. J. Appl. Chem. 2016, 4(3), 104-110. doi: 10.11648/j.ajac.20160403.16

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AMA Style

Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin. Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches. Am J Appl Chem. 2016;4(3):104-110. doi: 10.11648/j.ajac.20160403.16

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@article{10.11648/j.ajac.20160403.16,
  author = {Amel Bendjeddou and Tahar Abbaz and Abdelkrim Gouasmia and Didier Villemin},
  title = {Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches},
  journal = {American Journal of Applied Chemistry},
  volume = {4},
  number = {3},
  pages = {104-110},
  doi = {10.11648/j.ajac.20160403.16},
  url = {https://doi.org/10.11648/j.ajac.20160403.16},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajac.20160403.16},
  abstract = {The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.},
 year = {2016}
}

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TY  - JOUR
T1  - Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches
AU  - Amel Bendjeddou
AU  - Tahar Abbaz
AU  - Abdelkrim Gouasmia
AU  - Didier Villemin
Y1  - 2016/06/01
PY  - 2016
N1  - https://doi.org/10.11648/j.ajac.20160403.16
DO  - 10.11648/j.ajac.20160403.16
T2  - American Journal of Applied Chemistry
JF  - American Journal of Applied Chemistry
JO  - American Journal of Applied Chemistry
SP  - 104
EP  - 110
PB  - Science Publishing Group
SN  - 2330-8745
UR  - https://doi.org/10.11648/j.ajac.20160403.16
AB  - The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.
VL  - 4
IS  - 3
ER  -

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Author Information

Amel Bendjeddou

Aquatic and Terrestrial Ecosystems Laboratory, Mohamed-Cherif Messaadia University, Souk Ahras, Algeria
Tahar Abbaz

Aquatic and Terrestrial Ecosystems Laboratory, Mohamed-Cherif Messaadia University, Souk Ahras, Algeria
Abdelkrim Gouasmia

Organic Materials and Heterochemistry Laboratory, Larbi Tebessi University, Tebessa, Algeria
Didier Villemin

Molecular and Thio-Organic Chemistry Laboratory, Ensicaen & Caen University, Caen, France

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APA Style

Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin. (2016). Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches. American Journal of Applied Chemistry, 4(3), 104-110. https://doi.org/10.11648/j.ajac.20160403.16

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ACS Style

Amel Bendjeddou; Tahar Abbaz; Abdelkrim Gouasmia; Didier Villemin. Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches. Am. J. Appl. Chem. 2016, 4(3), 104-110. doi: 10.11648/j.ajac.20160403.16

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AMA Style

Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin. Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches. Am J Appl Chem. 2016;4(3):104-110. doi: 10.11648/j.ajac.20160403.16

Copy | Download

@article{10.11648/j.ajac.20160403.16,
  author = {Amel Bendjeddou and Tahar Abbaz and Abdelkrim Gouasmia and Didier Villemin},
  title = {Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches},
  journal = {American Journal of Applied Chemistry},
  volume = {4},
  number = {3},
  pages = {104-110},
  doi = {10.11648/j.ajac.20160403.16},
  url = {https://doi.org/10.11648/j.ajac.20160403.16},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajac.20160403.16},
  abstract = {The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.},
 year = {2016}
}

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TY  - JOUR
T1  - Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches
AU  - Amel Bendjeddou
AU  - Tahar Abbaz
AU  - Abdelkrim Gouasmia
AU  - Didier Villemin
Y1  - 2016/06/01
PY  - 2016
N1  - https://doi.org/10.11648/j.ajac.20160403.16
DO  - 10.11648/j.ajac.20160403.16
T2  - American Journal of Applied Chemistry
JF  - American Journal of Applied Chemistry
JO  - American Journal of Applied Chemistry
SP  - 104
EP  - 110
PB  - Science Publishing Group
SN  - 2330-8745
UR  - https://doi.org/10.11648/j.ajac.20160403.16
AB  - The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.
VL  - 4
IS  - 3
ER  -

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