CrossRef Open Access 2024 3 sitasi

Proton transfer theoretical study catalyzed by 5‐chlorouracil

Liangyue Cheng

Abstrak

AbstractIn this study, the density functional M06‐2X/6‐311++G(3df,3pd) method was employed to investigate the mutual isomerization reaction mechanism of 5‐chlorouracil from diketone to diol under the catalysis of water, methanol, formic acid, and an electric field. Parameters such as reaction enthalpy, activation energy, activation Gibbs free energy, and proton transfer reaction rate were obtained. The computational results show that under the same conditions, formic acid demonstrates the best catalytic effect, while the influence of electric field catalysis on the reaction barrier is minimal.

Penulis (1)

Liangyue Cheng

Format Sitasi

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Cheng, L. (2024). Proton transfer theoretical study catalyzed by 5‐chlorouracil. https://doi.org/10.1002/poc.4638

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Informasi Jurnal

Tahun Terbit: 2024
Bahasa: en
Total Sitasi: 3×
Sumber Database: CrossRef
DOI: 10.1002/poc.4638
Akses: Open Access ✓