Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives
The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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University of Baghdad
2021-09-01
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| Series: | Iraqi Journal of Physics |
| Subjects: | |
| Online Access: | https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/658 |
| _version_ | 1811154864673128448 |
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| author | Mohsin Al-Khaykanee Ali Al-Jawdahb |
| author_facet | Mohsin Al-Khaykanee Ali Al-Jawdahb |
| author_sort | Mohsin Al-Khaykanee |
| collection | DOAJ |
| description | The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
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| first_indexed | 2024-04-10T04:23:18Z |
| format | Article |
| id | doaj.art-da8c8f2044214d0aa60b7942b25dd2dc |
| institution | Directory Open Access Journal |
| issn | 2070-4003 2664-5548 |
| language | English |
| last_indexed | 2024-04-10T04:23:18Z |
| publishDate | 2021-09-01 |
| publisher | University of Baghdad |
| record_format | Article |
| series | Iraqi Journal of Physics |
| spelling | doaj.art-da8c8f2044214d0aa60b7942b25dd2dc2023-03-10T20:48:46ZengUniversity of BaghdadIraqi Journal of Physics2070-40032664-55482021-09-01195010.30723/ijp.v19i50.658Effect of π-conjugated molecules on electronics properties of benzene-diamine derivativesMohsin Al-Khaykanee0Ali Al-Jawdahb1Deportment of Physics, College of Science, University of BabylonDeportment of Physics, College of Science, University of BabylonThe present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules. https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/658Electronic properties, dihedral angle, conjugated system, SIESTA code |
| spellingShingle | Mohsin Al-Khaykanee Ali Al-Jawdahb Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives Iraqi Journal of Physics Electronic properties, dihedral angle, conjugated system, SIESTA code |
| title | Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives |
| title_full | Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives |
| title_fullStr | Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives |
| title_full_unstemmed | Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives |
| title_short | Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives |
| title_sort | effect of π conjugated molecules on electronics properties of benzene diamine derivatives |
| topic | Electronic properties, dihedral angle, conjugated system, SIESTA code |
| url | https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/658 |
| work_keys_str_mv | AT mohsinalkhaykanee effectofpconjugatedmoleculesonelectronicspropertiesofbenzenediaminederivatives AT alialjawdahb effectofpconjugatedmoleculesonelectronicspropertiesofbenzenediaminederivatives |