Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites
The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes b...
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| Format: | Article |
| Language: | English |
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
2018-08-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_31174_ff1cd38bb2d5d600cf05da8b4761ebae.pdf |
| _version_ | 1811282209330429952 |
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| author | Maryam Dehestani Sedigheh Pourestarabadi Leila Zeidabadinejad |
| author_facet | Maryam Dehestani Sedigheh Pourestarabadi Leila Zeidabadinejad |
| author_sort | Maryam Dehestani |
| collection | DOAJ |
| description | The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters are the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), hardness (η), softness (S), the absolute electronegativity (χ), the electrophilicity index (ω) and the fractions of electrons transferred (ΔN) from zeolites molecules to pyridine. We show N atom of pyridine attacks to the H atom of the OH bridged group of zeolite clusters. |
| first_indexed | 2024-04-13T01:47:38Z |
| format | Article |
| id | doaj.art-976b42a5659347f0ae28c4f9d09d9e6e |
| institution | Directory Open Access Journal |
| issn | 1021-9986 1021-9986 |
| language | English |
| last_indexed | 2024-04-13T01:47:38Z |
| publishDate | 2018-08-01 |
| publisher | Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR |
| record_format | Article |
| series | Iranian Journal of Chemistry & Chemical Engineering |
| spelling | doaj.art-976b42a5659347f0ae28c4f9d09d9e6e2022-12-22T03:07:58ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering1021-99861021-99862018-08-0137418319231174Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of ZeolitesMaryam Dehestani0Sedigheh Pourestarabadi1Leila Zeidabadinejad2Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, I.R. IRANDepartment of Chemistry, Shahid Bahonar University of Kerman, Kerman, I.R. IRANDepartment of Chemistry, Shahid Bahonar University of Kerman, Kerman, I.R. IRANThe main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters are the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), hardness (η), softness (S), the absolute electronegativity (χ), the electrophilicity index (ω) and the fractions of electrons transferred (ΔN) from zeolites molecules to pyridine. We show N atom of pyridine attacks to the H atom of the OH bridged group of zeolite clusters.http://www.ijcce.ac.ir/article_31174_ff1cd38bb2d5d600cf05da8b4761ebae.pdfpyridinezeolites, mp2fukui function |
| spellingShingle | Maryam Dehestani Sedigheh Pourestarabadi Leila Zeidabadinejad Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites Iranian Journal of Chemistry & Chemical Engineering pyridine zeolites, mp2 fukui function |
| title | Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites |
| title_full | Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites |
| title_fullStr | Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites |
| title_full_unstemmed | Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites |
| title_short | Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites |
| title_sort | theoretical study of the molecular complexes between pyridyne and acid sites of zeolites |
| topic | pyridine zeolites, mp2 fukui function |
| url | http://www.ijcce.ac.ir/article_31174_ff1cd38bb2d5d600cf05da8b4761ebae.pdf |
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