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FT-IR and FT Raman: Experimental and Theoretical Studies and HOMO-LUMO Analysis of 1,2,4,5-Tetracyanobenzene

Received: 11 July 2023     Accepted: 14 August 2023     Published: 31 August 2023
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Abstract

Experimental and theoretical studies on molecular and vibrational structure of 1,2,4,5-Tetracyanobenzene (TCNB) have been undertaken in the present work. The FT-IR spectrum and FT Raman spectrum of TCNB were recorded respectively in the region 4000–400 cm−1 and 2500-400 cm-1. The optimized geometries in the ground state were calculated by DFT (B3LYP) methods with 6-311G basis set. The optimized structural shown the difference in the bond lengths and some angles are very little affected with a small reduction. The computational results indicate that the molecule adopts a plane geometry and belongs to the D2h point group with the aromatic ring lying in the plane of symmetry. The molecular electrostatic potential shown that the two protons of TCNB as well as the benzene ring are in electron deficient region whereas the CN group are in electron rich region. The carbon atom of CN group and the carbon on the benzene ring are in antibonding interactions in HOMO and in bonding interactions in the LUMO. The harmonic vibrational frequencies, infrared intensities and Raman activities of the TCNB were evaluated. After scaling, the computational wavenumbers are in agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of TCNB is presented.

Published in Science Journal of Chemistry (Volume 11, Issue 4)
DOI 10.11648/j.sjc.20231104.14
Page(s) 161-167
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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), 2023. Published by Science Publishing Group

Keywords

Tetra-Cyanobenzene, DFT Calculations, Symmetry, IR and Raman

References
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  • APA Style

    Ali Sanda Bawa, Abdoul-Rachid Chaibou Yacouba, Seydou Ouedraogo, Mabinty-Bayo Bangoura, Karifa Bayo, et al. (2023). FT-IR and FT Raman: Experimental and Theoretical Studies and HOMO-LUMO Analysis of 1,2,4,5-Tetracyanobenzene. Science Journal of Chemistry, 11(4), 161-167. https://doi.org/10.11648/j.sjc.20231104.14

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    ACS Style

    Ali Sanda Bawa; Abdoul-Rachid Chaibou Yacouba; Seydou Ouedraogo; Mabinty-Bayo Bangoura; Karifa Bayo, et al. FT-IR and FT Raman: Experimental and Theoretical Studies and HOMO-LUMO Analysis of 1,2,4,5-Tetracyanobenzene. Sci. J. Chem. 2023, 11(4), 161-167. doi: 10.11648/j.sjc.20231104.14

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    AMA Style

    Ali Sanda Bawa, Abdoul-Rachid Chaibou Yacouba, Seydou Ouedraogo, Mabinty-Bayo Bangoura, Karifa Bayo, et al. FT-IR and FT Raman: Experimental and Theoretical Studies and HOMO-LUMO Analysis of 1,2,4,5-Tetracyanobenzene. Sci J Chem. 2023;11(4):161-167. doi: 10.11648/j.sjc.20231104.14

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  • @article{10.11648/j.sjc.20231104.14,
      author = {Ali Sanda Bawa and Abdoul-Rachid Chaibou Yacouba and Seydou Ouedraogo and Mabinty-Bayo Bangoura and Karifa Bayo and Marcel Bouvet},
      title = {FT-IR and FT Raman: Experimental and Theoretical Studies and HOMO-LUMO Analysis of 1,2,4,5-Tetracyanobenzene},
      journal = {Science Journal of Chemistry},
      volume = {11},
      number = {4},
      pages = {161-167},
      doi = {10.11648/j.sjc.20231104.14},
      url = {https://doi.org/10.11648/j.sjc.20231104.14},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231104.14},
      abstract = {Experimental and theoretical studies on molecular and vibrational structure of 1,2,4,5-Tetracyanobenzene (TCNB) have been undertaken in the present work. The FT-IR spectrum and FT Raman spectrum of TCNB were recorded respectively in the region 4000–400 cm−1 and 2500-400 cm-1. The optimized geometries in the ground state were calculated by DFT (B3LYP) methods with 6-311G basis set. The optimized structural shown the difference in the bond lengths and some angles are very little affected with a small reduction. The computational results indicate that the molecule adopts a plane geometry and belongs to the D2h point group with the aromatic ring lying in the plane of symmetry. The molecular electrostatic potential shown that the two protons of TCNB as well as the benzene ring are in electron deficient region whereas the CN group are in electron rich region. The carbon atom of CN group and the carbon on the benzene ring are in antibonding interactions in HOMO and in bonding interactions in the LUMO. The harmonic vibrational frequencies, infrared intensities and Raman activities of the TCNB were evaluated. After scaling, the computational wavenumbers are in agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of TCNB is presented.},
     year = {2023}
    }
    

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  • TY  - JOUR
    T1  - FT-IR and FT Raman: Experimental and Theoretical Studies and HOMO-LUMO Analysis of 1,2,4,5-Tetracyanobenzene
    AU  - Ali Sanda Bawa
    AU  - Abdoul-Rachid Chaibou Yacouba
    AU  - Seydou Ouedraogo
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    DO  - 10.11648/j.sjc.20231104.14
    T2  - Science Journal of Chemistry
    JF  - Science Journal of Chemistry
    JO  - Science Journal of Chemistry
    SP  - 161
    EP  - 167
    PB  - Science Publishing Group
    SN  - 2330-099X
    UR  - https://doi.org/10.11648/j.sjc.20231104.14
    AB  - Experimental and theoretical studies on molecular and vibrational structure of 1,2,4,5-Tetracyanobenzene (TCNB) have been undertaken in the present work. The FT-IR spectrum and FT Raman spectrum of TCNB were recorded respectively in the region 4000–400 cm−1 and 2500-400 cm-1. The optimized geometries in the ground state were calculated by DFT (B3LYP) methods with 6-311G basis set. The optimized structural shown the difference in the bond lengths and some angles are very little affected with a small reduction. The computational results indicate that the molecule adopts a plane geometry and belongs to the D2h point group with the aromatic ring lying in the plane of symmetry. The molecular electrostatic potential shown that the two protons of TCNB as well as the benzene ring are in electron deficient region whereas the CN group are in electron rich region. The carbon atom of CN group and the carbon on the benzene ring are in antibonding interactions in HOMO and in bonding interactions in the LUMO. The harmonic vibrational frequencies, infrared intensities and Raman activities of the TCNB were evaluated. After scaling, the computational wavenumbers are in agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of TCNB is presented.
    VL  - 11
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    ER  - 

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Author Information
  • Department of Chemistry, University of Agadez, Agadez, Niger

  • Department of Chemistry, University of Agadez, Agadez, Niger

  • Department of Chemistry, University Ouaga I Pr. Joseph KI-ZERBO, Ouagadougou, Burkina Faso

  • Department of Chemistry, University Ouaga I Pr. Joseph KI-ZERBO, Ouagadougou, Burkina Faso

  • Department of Chemistry, University Ouaga I Pr. Joseph KI-ZERBO, Ouagadougou, Burkina Faso

  • Institut de Chimie Moleculaire, University of Burgundy, Dijon, France

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