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Updated: Jun 8, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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在 (MeOH) nH+ (n = 2,3) 中进行质子量子移位和H/D转位

Emilio Méndez1, Daniel Laria2, Diego Hunt3

  • 1Sorbonne Université  CNRS, Physico-chimie des Electrolytes et Nanosystèmes Interfaciaux, PHENIX, F-75005 Paris, France.

The Journal of chemical physics
|November 1, 2024
PubMed
概括

量子模拟揭示了甲醇集群中的质子移位. (MeOH) 2H+和 (MeOH) 3H+中的连接质子显示出不同的空间范围和同位素定位,影响热力学趋势.

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