Lovell Timothy, Han Wen-Ge, Liu Tiqing, Noodleman Louis
Department of Molecular Biology, The Scripps Research Institute, La Jolla California 92037, USA.
J Am Chem Soc. 2002 May 22;124(20):5890-4. doi: 10.1021/ja0121282.
A combined broken-symmetry density functional and electrostatics approach has been used to construct a model for the high-valent diiron intermediate Q of methane monooxygenase. The presence of high-spin or intermediate spin iron centers gives rise to two structurally distinct spin-coupled states of the cluster for which calculated geometries, net spin populations, Heisenberg J values, Mössbauer isomer shifts, and quadrupole splittings are compared and contrasted with the available spectroscopic data.
一种结合破缺对称密度泛函和静电学的方法已被用于构建甲烷单加氧酶高价双核铁中间体Q的模型。高自旋或中间自旋铁中心的存在导致该簇有两种结构不同的自旋耦合状态，针对这两种状态，计算了几何结构、净自旋布居、海森堡J值、穆斯堡尔同质异能位移和四极分裂，并与现有的光谱数据进行了比较和对比。
