| Autor: |
Guerra, Cristian, Rodríguez-Núñez, Yeray A., Taborda-Martínez, Manuel E., Bacho, Mitchell, Miranda-Pastrana, Rafael, E. Ensuncho, Adolfo |
| Předmět: |
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| Zdroj: |
New Journal of Chemistry; 10/28/2024, Vol. 48 Issue 40, p17633-17640, 8p |
| Abstrakt: |
In this study, we employed ab initio methods to investigate the 4π-photocyclization process of substituted α-tropones. Our findings suggest that the initial stages of this reaction occur from low-energy excited states such as S2 and S3, as the barriers in higher-energy excited states are prohibitively high. Additionally, we observed that the presence of acid catalysts or substitution of tropones with electron-donating groups reduces the energy barriers. Regarding the formation of bicyclo[3.2.0]hepta-3,6-dien-2-one derivatives, both T1/S0 and S1/S0 crossings were identified as plausible pathways for this deactivation process. Specifically, electron-donating groups on the tropones promote degeneracy between S1 and S0 states during the return to the ground state. Moreover, T1/S0 crossing systems were consistently observed across all investigated scenarios. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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