Theoretical Study of the Stability and Vibration Spectrum of C<sub>38</sub>Cl<sub>2</sub>

Zha Lin; Ma Guanhuai

doi:doi:10.11648/j.sd.20210905.20

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Theoretical Study of the Stability and Vibration Spectrum of C₃₈Cl₂

Zha Lin, Ma Guanhuai

Published in Science Discovery (Volume 9, Issue 5)

Received: 9 September 2021 Accepted: 28 October 2021 Published: 5 November 2021

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Abstract

In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C₃₈ at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C₃₈Cl₂ is thermodynamically stable; The 1-8 added isomer 10-C₃₈Cl₂-2-37 and The 1-4 added isomer 17-C₃₈Cl₂-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.

Published in	Science Discovery (Volume 9, Issue 5)
DOI	10.11648/j.sd.20210905.20
Page(s)	263-268
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), 2024. Published by Science Publishing Group

Keywords

C₃₈Cl₂, Stability, Vibration Spectrum, Density Functional Theory

References

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Zha Lin, Ma Guanhuai. (2021). Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Science Discovery, 9(5), 263-268. https://doi.org/10.11648/j.sd.20210905.20

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ACS Style

Zha Lin; Ma Guanhuai. Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Sci. Discov. 2021, 9(5), 263-268. doi: 10.11648/j.sd.20210905.20

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AMA Style

Zha Lin, Ma Guanhuai. Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Sci Discov. 2021;9(5):263-268. doi: 10.11648/j.sd.20210905.20

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@article{10.11648/j.sd.20210905.20,
  author = {Zha Lin and Ma Guanhuai},
  title = {Theoretical Study of the Stability and Vibration Spectrum of C38Cl2},
  journal = {Science Discovery},
  volume = {9},
  number = {5},
  pages = {263-268},
  doi = {10.11648/j.sd.20210905.20},
  url = {https://doi.org/10.11648/j.sd.20210905.20},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sd.20210905.20},
  abstract = {In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C38 at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C38Cl2 is thermodynamically stable; The 1-8 added isomer 10-C38Cl2-2-37 and The 1-4 added isomer 17-C38Cl2-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.},
 year = {2021}
}

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TY  - JOUR
T1  - Theoretical Study of the Stability and Vibration Spectrum of C38Cl2
AU  - Zha Lin
AU  - Ma Guanhuai
Y1  - 2021/11/05
PY  - 2021
N1  - https://doi.org/10.11648/j.sd.20210905.20
DO  - 10.11648/j.sd.20210905.20
T2  - Science Discovery
JF  - Science Discovery
JO  - Science Discovery
SP  - 263
EP  - 268
PB  - Science Publishing Group
SN  - 2331-0650
UR  - https://doi.org/10.11648/j.sd.20210905.20
AB  - In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C38 at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C38Cl2 is thermodynamically stable; The 1-8 added isomer 10-C38Cl2-2-37 and The 1-4 added isomer 17-C38Cl2-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.
VL  - 9
IS  - 5
ER  -

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Author Information

Zha Lin

College of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi, China
Ma Guanhuai

College of Biology and Chemistry, Xingyi Normal University for Nationalities, Xingyi, China

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Plain Text BibTeX RIS

APA Style

Zha Lin, Ma Guanhuai. (2021). Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Science Discovery, 9(5), 263-268. https://doi.org/10.11648/j.sd.20210905.20

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ACS Style

Zha Lin; Ma Guanhuai. Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Sci. Discov. 2021, 9(5), 263-268. doi: 10.11648/j.sd.20210905.20

Copy | Download

AMA Style

Zha Lin, Ma Guanhuai. Theoretical Study of the Stability and Vibration Spectrum of C38Cl2. Sci Discov. 2021;9(5):263-268. doi: 10.11648/j.sd.20210905.20

Copy | Download

@article{10.11648/j.sd.20210905.20,
  author = {Zha Lin and Ma Guanhuai},
  title = {Theoretical Study of the Stability and Vibration Spectrum of C38Cl2},
  journal = {Science Discovery},
  volume = {9},
  number = {5},
  pages = {263-268},
  doi = {10.11648/j.sd.20210905.20},
  url = {https://doi.org/10.11648/j.sd.20210905.20},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sd.20210905.20},
  abstract = {In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C38 at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C38Cl2 is thermodynamically stable; The 1-8 added isomer 10-C38Cl2-2-37 and The 1-4 added isomer 17-C38Cl2-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.},
 year = {2021}
}

Copy | Download

TY  - JOUR
T1  - Theoretical Study of the Stability and Vibration Spectrum of C38Cl2
AU  - Zha Lin
AU  - Ma Guanhuai
Y1  - 2021/11/05
PY  - 2021
N1  - https://doi.org/10.11648/j.sd.20210905.20
DO  - 10.11648/j.sd.20210905.20
T2  - Science Discovery
JF  - Science Discovery
JO  - Science Discovery
SP  - 263
EP  - 268
PB  - Science Publishing Group
SN  - 2331-0650
UR  - https://doi.org/10.11648/j.sd.20210905.20
AB  - In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C38 at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C38Cl2 is thermodynamically stable; The 1-8 added isomer 10-C38Cl2-2-37 and The 1-4 added isomer 17-C38Cl2-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.
VL  - 9
IS  - 5
ER  -

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