Electronic structure description of the μ4-sulfide bridged tetranuclear Cuz center in N2O reductase
Electronic structure description of the μ4-sulfide bridged tetranuclear Cuz center in N2O reductase
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DOI：
10.1021/ja0169623
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发表时间：
2002-02-06
影响因子：
15
通讯作者：
Solomon, EI
中科院分区：
文献类型：
--
作者：
Chen, P;George, SD;Solomon, EI
光谱结合密度泛函计算确定了一氧化二氮还原酶μ4-硫键桥联四核CuZ簇合物的自旋态、氧化态、自旋分布和基态波函数。对电子对N2O还原的贡献进行了初步的了解，其中包括通过桥接硫化物的σ超交换途径。
Spectroscopy coupled with density functional calculations has been used to define the spin state, oxidation states, spin distribution, and ground state wave function of the μ4-sulfide bridged tetranuclear CuZcluster of nitrous oxide reductase. Initial insight into the electronic contribution to N2O reduction is developed, which involves a σ superexchange pathway through the bridging sulfide.