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Updated: Jul 19, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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在 [2,2'-双]-3-3'-二醇分子中,协同与阶段性质子转移反应:静态和动态ab-initio调查

Lorenzo Briccolani-Bandini1, Eric Brémond2, Marco Pagliai1

  • 1Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze, Sesto Fiorentino, Italy.

Journal of computational chemistry
|August 16, 2023
PubMed
概括

这项研究探讨了[2,2'-二氧化]-3-3'-二醇中的双质子转移. 协调的机制被排除在外,与逐步的质子转移机制.

关键词:
一开始的分子动力学.密度函数理论密度函数理论表面的自由能量表面的自由能量质子转移转移质子转移

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