Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study
This research study computationally examined the thermal decomposition of three molecules, 3,6-dihydro-2H-pyran, 4-methyl-3,6-dihydro-2H-pyran, and 2,6-dimethyl-3,6-dihydro-2H-pyran, using the PBE0/6-311+G(d,p) level of theory and a concerted mechanism with a 6-member cyclic transition state. For th...
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| Format: | Article |
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MDPI AG
2024-11-01
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| Series: | Chemistry |
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| Online Access: | https://www.mdpi.com/2624-8549/6/6/82 |
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| author | Pablo Ruiz Sara Bucheli Paula Fernández Silvia Quijano Jairo Quijano Jair Gaviria |
| author_facet | Pablo Ruiz Sara Bucheli Paula Fernández Silvia Quijano Jairo Quijano Jair Gaviria |
| author_sort | Pablo Ruiz |
| collection | DOAJ |
| description | This research study computationally examined the thermal decomposition of three molecules, 3,6-dihydro-2H-pyran, 4-methyl-3,6-dihydro-2H-pyran, and 2,6-dimethyl-3,6-dihydro-2H-pyran, using the PBE0/6-311+G(d,p) level of theory and a concerted mechanism with a 6-member cyclic transition state. For this analysis, kinetic and thermodynamic parameters were calculated for reactions within a temperature range of 584 to 633 K and compared with experimental data. Our results revealed that methyl substituents at 2, 4, and 6 positions decrease the activation free energy of the molecules. Even though the evaluated reactions exhibited high absolute synchronicity, significant differences were observed regarding the extent of their bond evolution. |
| format | Article |
| id | doaj-art-dda876e6a6d048ca876265a1b3cacf9b |
| institution | Kabale University |
| issn | 2624-8549 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry |
| spelling | doaj-art-dda876e6a6d048ca876265a1b3cacf9b2024-12-27T14:16:58ZengMDPI AGChemistry2624-85492024-11-01661385139510.3390/chemistry6060082Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational StudyPablo Ruiz0Sara Bucheli1Paula Fernández2Silvia Quijano3Jairo Quijano4Jair Gaviria5Laboratory of Organic Physical Chemistry, School of Sciences, Universidad Nacional de Colombia, Medellin 050034, ColombiaLaboratory of Organic Physical Chemistry, School of Sciences, Universidad Nacional de Colombia, Medellin 050034, ColombiaLaboratory of Organic Physical Chemistry, School of Sciences, Universidad Nacional de Colombia, Medellin 050034, ColombiaECOBIO Group, Microbiology Program, School of Basic Sciences, Universidad Santiago de Cali, Santiago de Cali 763022, ColombiaLaboratory of Organic Physical Chemistry, School of Sciences, Universidad Nacional de Colombia, Medellin 050034, ColombiaLaboratory of Organic Physical Chemistry, School of Sciences, Universidad Nacional de Colombia, Medellin 050034, ColombiaThis research study computationally examined the thermal decomposition of three molecules, 3,6-dihydro-2H-pyran, 4-methyl-3,6-dihydro-2H-pyran, and 2,6-dimethyl-3,6-dihydro-2H-pyran, using the PBE0/6-311+G(d,p) level of theory and a concerted mechanism with a 6-member cyclic transition state. For this analysis, kinetic and thermodynamic parameters were calculated for reactions within a temperature range of 584 to 633 K and compared with experimental data. Our results revealed that methyl substituents at 2, 4, and 6 positions decrease the activation free energy of the molecules. Even though the evaluated reactions exhibited high absolute synchronicity, significant differences were observed regarding the extent of their bond evolution.https://www.mdpi.com/2624-8549/6/6/824-methyl-3,6-dihydro-2H-pyran2,6-dimethyl-3,6-dihydro-2H-pyran3,6-dihydro-2H-pyranfunctional PBE0thermal decomposition |
| spellingShingle | Pablo Ruiz Sara Bucheli Paula Fernández Silvia Quijano Jairo Quijano Jair Gaviria Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study Chemistry 4-methyl-3,6-dihydro-2H-pyran 2,6-dimethyl-3,6-dihydro-2H-pyran 3,6-dihydro-2H-pyran functional PBE0 thermal decomposition |
| title | Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study |
| title_full | Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study |
| title_fullStr | Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study |
| title_full_unstemmed | Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study |
| title_short | Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study |
| title_sort | thermal decomposition of compounds derived from 2h dihydropyran a computational study |
| topic | 4-methyl-3,6-dihydro-2H-pyran 2,6-dimethyl-3,6-dihydro-2H-pyran 3,6-dihydro-2H-pyran functional PBE0 thermal decomposition |
| url | https://www.mdpi.com/2624-8549/6/6/82 |
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