Density Functional Investigations on the C-C Bond Formation and Cleavage in Molecular Batteries

机译：密度官能团对分子电池C-C键形成和切割的函数研究

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Density functional calculations have been performed on titanium, nickel, molybdenum and niobium Schiff base complexes and titanium, nickel porphyrinogen complexes in order to understand the behaviour of these systems in redox processes. In titanium 'and nickel Schiff base complexes C-C σ bonds are formed upon reduction, while in titanium and nickel porphyrinogen complexes C-C σ bonds are formed upon oxidation. In both systems, the formation or the cleavage of C-C bonds avoids a variation in the oxidation state of the metal and these C-C bonds act not only as electron reservoirs, but also as a buffer for the oxidation state of the metal. In the molybdenum Schiff base complexes a preferential formation of metal-metal bonds upon reduction is calculated, while in the niobium analogues the formation of C-C bonds competes with that of M-M bonds, the latter being the first ones to be involved in electron-transfer reactions.

机译：已经对钛，镍，钼和铌席辛基碱基复合物和钛，镍卟啉代理复合物进行了密度函数计算，以了解这些系统在氧化还原过程中的行为。在钛'和镍席夫碱基络合物中，在还原时形成C-Cσ键，而在氧化钛中形成C-Cσ键合C-Cσ键。在两个系统中，C-C键的形成或切割避免了金属的氧化状态的变化，并且这些C-C键不仅作为电子储存器，而且作为金属氧化状态的缓冲液。在钼席夫碱基复合物中，计算减少后金属金属键的优先形成，而在铌类似物中，CC键的形成与MM键的竞争，后者是第一个参与电子转移反应的粘合剂。

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《International conference on computational science》|2003年||共10页
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机译：在阳离子铱络合物与杂原子取代的环丙烷的反应中观察到意外的C-C键切割和C-C键形成

Density Functional Investigations on the C-C Bond Formation and Cleavage in Molecular Batteries

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