Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory
The study focused on the thermodynamics characteristics such as (Gibbs free energy, heat capacity, entropy and enthalpy) and spectroscopic properties like (IR spectra, reduced masses, and force constant) of coronene (C24) and reduced coronene oxide (C24OX) where X =1–5 as a function of number of ox...
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| Format: | Article |
| Language: | English |
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University of Baghdad
2024-06-01
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| Series: | Iraqi Journal of Physics |
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| Online Access: | https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/1239 |
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| author | Taif Talib Khalaf Mohammed T. Hussein |
| author_facet | Taif Talib Khalaf Mohammed T. Hussein |
| author_sort | Taif Talib Khalaf |
| collection | DOAJ |
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The study focused on the thermodynamics characteristics such as (Gibbs free energy, heat capacity, entropy and enthalpy) and spectroscopic properties like (IR spectra, reduced masses, and force constant) of coronene (C24) and reduced coronene oxide (C24OX) where X =1–5 as a function of number of oxygen atoms and temperature from (298-398) oK. Density functional theory was used in the methodology with the basis sets 6-311G** and the hybrid functional B3LYP (Becke, 3-parameters, Lee-Yang-Parr), utilizing the Gaussian 09W program. Gaussian view 05 was used as a complementary program to calculate the geometrical structures. The Gibbs free energy and enthalpy decrease (negative sign) with increased oxygen atoms and temperature, indicating an exergonic reaction. The entropy and heat capacity increased with the number of oxygen atoms and temperature. The spectroscopic characteristics were compared with experimental results, particularly the longitudinal optical modes of vibration for graphene and graphene oxide (1585 - 1582) cm-1, which were in good agreement.
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| format | Article |
| id | doaj-art-36fd44b9d9da4c03b5c4748d64e20ad7 |
| institution | Kabale University |
| issn | 2070-4003 2664-5548 |
| language | English |
| publishDate | 2024-06-01 |
| publisher | University of Baghdad |
| record_format | Article |
| series | Iraqi Journal of Physics |
| spelling | doaj-art-36fd44b9d9da4c03b5c4748d64e20ad72024-12-23T08:27:19ZengUniversity of BaghdadIraqi Journal of Physics2070-40032664-55482024-06-0122210.30723/ijp.v22i2.1239Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional TheoryTaif Talib Khalaf0https://orcid.org/0009-0000-2779-3061Mohammed T. Hussein1https://orcid.org/0000-0002-6367-7807Department of Physics, College of Science, University of Baghdad, Baghdad, IraqDepartment of Physics, College of Science, University of Baghdad, Baghdad, Iraq The study focused on the thermodynamics characteristics such as (Gibbs free energy, heat capacity, entropy and enthalpy) and spectroscopic properties like (IR spectra, reduced masses, and force constant) of coronene (C24) and reduced coronene oxide (C24OX) where X =1–5 as a function of number of oxygen atoms and temperature from (298-398) oK. Density functional theory was used in the methodology with the basis sets 6-311G** and the hybrid functional B3LYP (Becke, 3-parameters, Lee-Yang-Parr), utilizing the Gaussian 09W program. Gaussian view 05 was used as a complementary program to calculate the geometrical structures. The Gibbs free energy and enthalpy decrease (negative sign) with increased oxygen atoms and temperature, indicating an exergonic reaction. The entropy and heat capacity increased with the number of oxygen atoms and temperature. The spectroscopic characteristics were compared with experimental results, particularly the longitudinal optical modes of vibration for graphene and graphene oxide (1585 - 1582) cm-1, which were in good agreement. https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/1239CoroneneCoronene OxideThermodynamicsSpectroscopic PropertiesDFT |
| spellingShingle | Taif Talib Khalaf Mohammed T. Hussein Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory Iraqi Journal of Physics Coronene Coronene Oxide Thermodynamics Spectroscopic Properties DFT |
| title | Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory |
| title_full | Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory |
| title_fullStr | Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory |
| title_full_unstemmed | Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory |
| title_short | Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory |
| title_sort | thermodynamic and spectroscopic properties investigation of coronene as a function of the number of oxygen atoms and temperature via density functional theory |
| topic | Coronene Coronene Oxide Thermodynamics Spectroscopic Properties DFT |
| url | https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/1239 |
| work_keys_str_mv | AT taiftalibkhalaf thermodynamicandspectroscopicpropertiesinvestigationofcoroneneasafunctionofthenumberofoxygenatomsandtemperatureviadensityfunctionaltheory AT mohammedthussein thermodynamicandspectroscopicpropertiesinvestigationofcoroneneasafunctionofthenumberofoxygenatomsandtemperatureviadensityfunctionaltheory |