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

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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Cite This Article
  • 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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    AU  - Amel Bendjeddou
    AU  - Tahar Abbaz
    AU  - Abdelkrim Gouasmia
    AU  - Didier Villemin
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    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
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    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
  • Aquatic and Terrestrial Ecosystems Laboratory, Mohamed-Cherif Messaadia University, Souk Ahras, Algeria

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

  • Organic Materials and Heterochemistry Laboratory, Larbi Tebessi University, Tebessa, Algeria

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

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