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 |
| 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. |
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Copyright © The Author(s), 2024. Published by Science Publishing Group |
Tetra-Cyanobenzene, DFT Calculations, Symmetry, IR and Raman
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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
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
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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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}
}
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 AU - Mabinty-Bayo Bangoura AU - Karifa Bayo AU - Marcel Bouvet Y1 - 2023/08/31 PY - 2023 N1 - https://doi.org/10.11648/j.sjc.20231104.14 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 IS - 4 ER -
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