Reorganization Energy Induced by Noncovalent Bonding Interaction in Electron Transfer Reactions
Reorganization Energy Induced by Noncovalent Bonding Interaction in Electron Transfer Reactions
复制标题
电子转移反应中非共价键相互作用诱导的重组能
DOI：
10.1021/jp035494b
复制
发表时间：
2003
影响因子：
3.3
通讯作者：
S. Tero
中科院分区：
文献类型：
--
作者：
T. Yago;Y. Kobori;K. Akiyama;S. Tero
提出了一个简单的模型来计算反应物与氢键供体或配体之间非共价键形成/解离的可逆过程中电子转移重组能的一个分量。在模型中，通过考虑电子转移反应过程中的化学平衡变化来估计非共价键配合物形成/解离的重组。根据液相中非共价键配合物的形成/解离常数，计算了醌类、黄素类和细胞色素c的边缘片段的单电子还原过程中氢键和配体结合对重组能的影响。
A simple model is proposed to calculate a component of the electron-transfer reorganization energy derived from the reversible process of noncovalnt bond formation/dissociation between the reactant and hydrogen bonding donor or ligand. In the model, the reorganization of the formation/dissociation of the noncovalent-bonded complex is estimated by considering the chemical equilibrium change during the electron-transfer reaction. The effects of the hydrogen bonding and the ligand binding on the reorganization energies are calculated for the one-electron reduction processes of quinones, flavin, and the hem-fragment of cytochrome c based on the formation/dissociation constants of the noncovalent-bonded complexes in the liquid phase.