Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy.
Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy.
复制标题
使用铁 Kbeta X 射线发射光谱探测价轨道组成。
DOI：
--
复制
发表时间：
2010
影响因子：
15
通讯作者：
S. DeBeer
中科院分区：
文献类型：
--
作者：
N. Lee;T. Petrenko;U. Bergmann;F. Neese;S. DeBeer
本文系统地研究了12种铁和亚铁的KβX射线发射谱(XES)。对影响Kβ主线和核心价的因素进行了实验评估和定量评估。虽然Kβ主线光谱主要由自旋态贡献所主导，但核价区对化学环境的变化具有更大的敏感性。用基于密度泛函理论(DFT)的方法计算了实验价谱，并评价了它们对实验强度和能量的贡献。光谱主要由铁NP到1s电偶极子允许的跃迁，对自旋态、配体同一性、配体电离态、杂化态和金属-配体键长具有明显的敏感性。这些发现为将来在生物和化学催化中铁活性中心的应用提供了重要的校准。重点介绍了化合物II的血红素衍生物的潜在应用。
A systematic study of 12 ferric and ferrous Kbeta X-ray emission spectra (XES) is presented. The factors contributing to the Kbeta main line and the valence to core region of the spectra are experimentally assessed and quantitatively evaluated. While the Kbeta main line spectra are dominated by spin state contributions, the valence to core region is shown to have greater sensitivity to changes in the chemical environment. A density functional theory (DFT) based approach is used to calculate the experimental valence spectra and to evaluate the contributions to experimental intensities and energies. The spectra are found to be dominated by iron np to 1s electric dipole allowed transitions, with pronounced sensitivity to spin state, ligand identity, ligand ionization state, hybridization state, and metal-ligand bond lengths. These findings serve as an important calibration for future applications to iron active sites in biological and chemical catalysis. Potential applications to Compound II heme derivatives are highlighted.
登录
查看更多内容
影响因子：
16.6
作者：
Chen, Jian;Zhang, Weicheng;Geng, Huiling;Li, Wei;Hou, Guohua;Lei, Aiwen;Zhang, Xumu
通讯作者：
Zhang, Xumu
影响因子：
2.9
作者：
George, Serena DeBeer;Petrenko, Taras;Neese, Frank
通讯作者：
Neese, Frank
影响因子：
18.3
作者：
Hoffman, Brian M.;Dean, Dennis R.;Seefeldt, Lance C.
通讯作者：
Seefeldt, Lance C.
六(N-甲基咪唑-N)四苯基硼酸铁(II)二氯甲烷溶剂化物的结构。
DOI：
10.1107/s0108270188012211
发表时间：
1989
期刊：
Acta crystallographica. Section C, Crystal structure communications
影响因子：
--
作者：
Miller,LL;Jacobson,RA;Chen,YS;KurtzJr,DM
通讯作者：
KurtzJr,DM