Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations
Present work deals with the structural and electronic properties of trifluorocarbon-nitro CF3-NO as a donor-acceptor molecular system. Density functional theory at the three parameters B3LYP level of theory was employed with various basis sets to determine and calculate some structural and electron...
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| Format: | Article |
| Language: | English |
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University of Thi-Qar
2019-07-01
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| Series: | مجلة علوم ذي قار |
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| Online Access: | https://jsci.utq.edu.iq/index.php/main/article/view/657 |
| _version_ | 1797628740307517440 |
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| author | Basim Abdullattif Ghalib |
| author_facet | Basim Abdullattif Ghalib |
| author_sort | Basim Abdullattif Ghalib |
| collection | DOAJ |
| description |
Present work deals with the structural and electronic properties of trifluorocarbon-nitro CF3-NO as a donor-acceptor molecular system. Density functional theory at the three parameters B3LYP level of theory was employed with various basis sets to determine and calculate some structural and electronic properties for this molecular system. The calculations include the geometrical parameters of the studied structures. And some electronic properties of these were investigated include the total energy, electronic states, ionization potential, electron affinity, electro chemical hardness, softness and electrophilic index. The results showed that 6-31G (d, p) level of theory gave good agreement values of geometrical parameters with experimental data in compared with other levels.
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| first_indexed | 2024-03-11T10:43:13Z |
| format | Article |
| id | doaj.art-c34dccd30e2645a8bce28a31a9892534 |
| institution | Directory Open Access Journal |
| issn | 1991-8690 2709-0256 |
| language | English |
| last_indexed | 2024-03-11T10:43:13Z |
| publishDate | 2019-07-01 |
| publisher | University of Thi-Qar |
| record_format | Article |
| series | مجلة علوم ذي قار |
| spelling | doaj.art-c34dccd30e2645a8bce28a31a98925342023-11-14T08:01:52ZengUniversity of Thi-Qarمجلة علوم ذي قار1991-86902709-02562019-07-0144Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT CalculationsBasim Abdullattif Ghalib Present work deals with the structural and electronic properties of trifluorocarbon-nitro CF3-NO as a donor-acceptor molecular system. Density functional theory at the three parameters B3LYP level of theory was employed with various basis sets to determine and calculate some structural and electronic properties for this molecular system. The calculations include the geometrical parameters of the studied structures. And some electronic properties of these were investigated include the total energy, electronic states, ionization potential, electron affinity, electro chemical hardness, softness and electrophilic index. The results showed that 6-31G (d, p) level of theory gave good agreement values of geometrical parameters with experimental data in compared with other levels. https://jsci.utq.edu.iq/index.php/main/article/view/657DFT, energy gap, ionization potential, hardness and IR- spectrum. |
| spellingShingle | Basim Abdullattif Ghalib Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations مجلة علوم ذي قار DFT, energy gap, ionization potential, hardness and IR- spectrum. |
| title | Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations |
| title_full | Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations |
| title_fullStr | Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations |
| title_full_unstemmed | Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations |
| title_short | Structural and Electronic Properties of Donor-Acceptor Molecular System: B3LYP/ DFT Calculations |
| title_sort | structural and electronic properties of donor acceptor molecular system b3lyp dft calculations |
| topic | DFT, energy gap, ionization potential, hardness and IR- spectrum. |
| url | https://jsci.utq.edu.iq/index.php/main/article/view/657 |
| work_keys_str_mv | AT basimabdullattifghalib structuralandelectronicpropertiesofdonoracceptormolecularsystemb3lypdftcalculations |