Durham P, Bianconi A, Congiu-Castellano A, Giovannelli A, Hasnain S S, Incoccia L, Morante S, Pendry J B
Daresbury Laboratory, Warrington, UK.
EMBO J. 1983;2(9):1441-3. doi: 10.1002/j.1460-2075.1983.tb01605.x.
We use the recently developed multiple scattering theory to give a quantitative analysis of the X-ray absorption near edge structure (XANES) of haemoglobin and some of its substituents. We demonstrate that the XANES may contain information not provided by the extended X-ray absorption fine structure (EXAFS) part of the spectrum about the coordination geometry around the Fe atom, and in particular discuss the sensitivity of the XANES to the orientation of the CN group in HbCN. The anisotropy of the system leads to a strong dependence of the calculated spectrum on the polarisation of the X-rays. We show how this effect can be exploited in further XANES structural studies.
我们使用最近发展的多重散射理论对血红蛋白及其一些取代物的X射线吸收近边结构(XANES)进行定量分析。我们证明,XANES可能包含光谱的扩展X射线吸收精细结构(EXAFS)部分未提供的关于铁原子周围配位几何结构的信息,特别是讨论了XANES对HbCN中氰基取向的敏感性。系统的各向异性导致计算光谱强烈依赖于X射线的偏振。我们展示了如何在进一步的XANES结构研究中利用这种效应。