Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study
| dc.contributor.author | Ruiz, Pablo | |
| dc.contributor.author | Bucheli, Sara | |
| dc.contributor.author | Fernández, Paula | |
| dc.contributor.author | Quijano, Silvia | |
| dc.contributor.author | Quijano, Jairo | |
| dc.contributor.author | Gaviria, Jair | |
| dc.date.accessioned | 2025-07-07T22:08:58Z | |
| dc.date.available | 2025-07-07T22:08:58Z | |
| dc.date.issued | 2024 | |
| dc.description.abstract | 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. | |
| dc.identifier.citation | Ruiz, P., Bucheli, S., Fernández, P., Quijano, S., Quijano, J., & Gaviria, J. (2024). Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study. Chemistry, 6(6), 1385-1395. https://doi.org/10.3390/chemistry6060082 | |
| dc.identifier.issn | 26248549 | |
| dc.identifier.uri | https://repositorio.usc.edu.co/handle/20.500.12421/7226 | |
| dc.language.iso | en | |
| dc.publisher | MDPI | |
| dc.subject | 2 | |
| dc.subject | 6-dimethyl-3 | |
| dc.subject | 6-dihydro-2H-pyran | |
| dc.subject | 3 | |
| dc.subject | 4-methyl-3 | |
| dc.subject | functional PBE0 | |
| dc.subject | thermal decomposition | |
| dc.title | Thermal Decomposition of Compounds Derived from 2H-Dihydropyran: A Computational Study | |
| dc.type | Article |
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