Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase
The Diels - Alder reactions of furan and some derivatives with maleic anhydride have been studied using methods of density functional theory (DFT): B3LYP, B3PW91, MPW1PW91 and MPW1BPE with 6-31g(d) bases set and proceeding energy cor-relation at MP4 level of theory with same bases set. The results...
| Main Authors: | , |
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| Format: | Article |
| Language: | Arabic |
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Tishreen University
2018-09-01
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| Series: | مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| Online Access: | http://www.journal.tishreen.edu.sy/index.php/bassnc/article/view/4014 |
| _version_ | 1797421905837293568 |
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| author | Mohammad Badawi Eman Suleiman |
| author_facet | Mohammad Badawi Eman Suleiman |
| author_sort | Mohammad Badawi |
| collection | DOAJ |
| description |
The Diels - Alder reactions of furan and some derivatives with maleic anhydride have been studied using methods of density functional theory (DFT): B3LYP, B3PW91, MPW1PW91 and MPW1BPE with 6-31g(d) bases set and proceeding energy cor-relation at MP4 level of theory with same bases set. The results of this study showed that, for the Diels - Alder reaction of Furan and 2-methyl furan with maleic anhydride, the reaction of formation of exo-adduct proceeds under thermodynamical control, and the reaction of formation of endo-adduct proceeds under kinatic control, but for the 2-furylmethanol, 2-furylmethyl acetate and 2-furylmethyl benzoate, the reactions of formation of exo-adduct proceed under thermodynamical and kinetic controls. The MPW1BPE/6-31g(d) level of theory was advanced susceptible results by comparison with the reference experimental data; exactly for furan-maleic anhydride Diels - Alder reaction.
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| first_indexed | 2024-03-09T07:25:12Z |
| format | Article |
| id | doaj.art-9f8caacd95694210b0d8ad191e45cb5d |
| institution | Directory Open Access Journal |
| issn | 2079-3057 2663-4252 |
| language | Arabic |
| last_indexed | 2024-03-09T07:25:12Z |
| publishDate | 2018-09-01 |
| publisher | Tishreen University |
| record_format | Article |
| series | مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| spelling | doaj.art-9f8caacd95694210b0d8ad191e45cb5d2023-12-03T07:06:32ZaraTishreen Universityمجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية2079-30572663-42522018-09-01395Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas PhaseMohammad BadawiEman Suleiman The Diels - Alder reactions of furan and some derivatives with maleic anhydride have been studied using methods of density functional theory (DFT): B3LYP, B3PW91, MPW1PW91 and MPW1BPE with 6-31g(d) bases set and proceeding energy cor-relation at MP4 level of theory with same bases set. The results of this study showed that, for the Diels - Alder reaction of Furan and 2-methyl furan with maleic anhydride, the reaction of formation of exo-adduct proceeds under thermodynamical control, and the reaction of formation of endo-adduct proceeds under kinatic control, but for the 2-furylmethanol, 2-furylmethyl acetate and 2-furylmethyl benzoate, the reactions of formation of exo-adduct proceed under thermodynamical and kinetic controls. The MPW1BPE/6-31g(d) level of theory was advanced susceptible results by comparison with the reference experimental data; exactly for furan-maleic anhydride Diels - Alder reaction. http://www.journal.tishreen.edu.sy/index.php/bassnc/article/view/4014 |
| spellingShingle | Mohammad Badawi Eman Suleiman Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase مجلة جامعة تشرين للبحوث والدراسات العلمية، سلسلة العلوم الأساسية |
| title | Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase |
| title_full | Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase |
| title_fullStr | Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase |
| title_full_unstemmed | Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase |
| title_short | Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase |
| title_sort | theoretical study of diels alder reactions of furan and its some derivatives with maleic anhydride in gas phase |
| url | http://www.journal.tishreen.edu.sy/index.php/bassnc/article/view/4014 |
| work_keys_str_mv | AT mohammadbadawi theoreticalstudyofdielsalderreactionsoffurananditssomederivativeswithmaleicanhydrideingasphase AT emansuleiman theoreticalstudyofdielsalderreactionsoffurananditssomederivativeswithmaleicanhydrideingasphase |