A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions
<em>X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> (X = H, F, Cl and Br; Y = O in furan, Y=NH in pyrrole, and Y = S in thiophen) have been investigated as donor−acceptor complex types using the DFT level of theory. Both staggered and eclipsed conformations have...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2013-01-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | http://orbital.ufms.br/index.php/Chemistry/article/view/288 |
| _version_ | 1818976861724606464 |
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| author | Mustapha Cherkaoui Abderrahim Boutalib |
| author_facet | Mustapha Cherkaoui Abderrahim Boutalib |
| author_sort | Mustapha Cherkaoui |
| collection | DOAJ |
| description | <em>X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> (X = H, F, Cl and Br; Y = O in furan, Y=NH in pyrrole, and Y = S in thiophen) have been investigated as donor−acceptor complex types using the DFT level of theory. Both staggered and eclipsed conformations have been examined. For all complexes, the first one is found to be favored. The DFT results including the BSSE contribution show that fluoro complexes are more stable than the others. The interaction diagrams prove that the evolution of complexation energy depends on the coordination mode. In fact, this is a simple “HOMO−LUMO” interaction for X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> complexes. This quantum chemistry analysis of the X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> donor–acceptor complexes shows no correlation with the charge transfer</em><em>.</em><br /> |
| first_indexed | 2024-12-20T16:18:35Z |
| format | Article |
| id | doaj.art-a47642b5589e48deb044cdaed8ae2f79 |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-12-20T16:18:35Z |
| publishDate | 2013-01-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-a47642b5589e48deb044cdaed8ae2f792022-12-21T19:33:43ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282013-01-014423524410.17807/orbital.v4i4.288191A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactionsMustapha Cherkaoui0Abderrahim Boutalib1Cadi Ayyad UniversityDepartment of Chemistry, Cadi Ayyad University<em>X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> (X = H, F, Cl and Br; Y = O in furan, Y=NH in pyrrole, and Y = S in thiophen) have been investigated as donor−acceptor complex types using the DFT level of theory. Both staggered and eclipsed conformations have been examined. For all complexes, the first one is found to be favored. The DFT results including the BSSE contribution show that fluoro complexes are more stable than the others. The interaction diagrams prove that the evolution of complexation energy depends on the coordination mode. In fact, this is a simple “HOMO−LUMO” interaction for X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> complexes. This quantum chemistry analysis of the X<sub>3</sub>Al-YC<sub>4</sub>H<sub>4</sub> donor–acceptor complexes shows no correlation with the charge transfer</em><em>.</em><br />http://orbital.ufms.br/index.php/Chemistry/article/view/288donor-acceptoraluminumfuranpyrrolethiophendensity functional theory |
| spellingShingle | Mustapha Cherkaoui Abderrahim Boutalib A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions Orbital: The Electronic Journal of Chemistry donor-acceptor aluminum furan pyrrole thiophen density functional theory |
| title | A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions |
| title_full | A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions |
| title_fullStr | A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions |
| title_full_unstemmed | A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions |
| title_short | A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions |
| title_sort | theoretical investigation of furan alx3 pyrrole alx3 and thiophene alx3 x h f cl br interactions |
| topic | donor-acceptor aluminum furan pyrrole thiophen density functional theory |
| url | http://orbital.ufms.br/index.php/Chemistry/article/view/288 |
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