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Photoelectron spectroscopy of the doubly-charged anions [MIVO(mnt)2]2- (M = Mo, W; mnt = S2C2(CN)2(2-): access to the ground and excited states of the [MVO(mnt)2]- anion.双电荷阴离子[MIVO(mnt)₂]²⁻（M = Mo，W；mnt = S₂C₂(CN)₂²⁻）的光电子能谱：获取[MVO(mnt)₂]⁻阴离子的基态和激发态
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Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study.正式的d0-d2三（二硫烯）钼配合物中“拜拉尔扭转”的电子控制：硫K边X射线吸收光谱和密度泛函理论研究
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4
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Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.在对钼和钨辅因子的活性位点进行建模时，应考虑钼蝶呤配体的哪些官能团？密度泛函理论研究。
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Periplasmic nitrate reductase revisited: a sulfur atom completes the sixth coordination of the catalytic molybdenum.周质硝酸还原酶再探讨：一个硫原子完成了催化钼的第六配位。
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本文引用的文献

1
Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: metal vs ligand oxidation in copper and nickel dithiolene complexes.硫K边X射线吸收光谱法作为配体-金属键共价性的探针：铜和镍二硫烯配合物中的金属与配体氧化
J Am Chem Soc. 2007 Feb 28;129(8):2316-26. doi: 10.1021/ja0665949. Epub 2007 Feb 2.
2
Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopy.利用硫K边X射线吸收光谱法描述镍二硫纶的基态波函数
J Am Chem Soc. 2003 Jul 30;125(30):9158-69. doi: 10.1021/ja029806k.
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Synthetic analogues and reaction systems relevant to the molybdenum and tungsten oxotransferases.与钼和钨氧转移酶相关的合成类似物及反应体系。
Chem Rev. 2004 Feb;104(2):1175-200. doi: 10.1021/cr020609d.
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Tungsten-substituted molybdenum enzymes.
Met Ions Biol Syst. 2002;39:699-726.
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Tungsten-dependent aldehyde oxidoreductase: a new family of enzymes containing the pterin cofactor.钨依赖性醛氧化还原酶：一类含蝶呤辅因子的新酶家族。
Met Ions Biol Syst. 2002;39:673-97.
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Molybdenum and tungsten enzymes in C1 metabolism.一碳代谢中的钼酶和钨酶
Met Ions Biol Syst. 2002;39:571-619.
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Tungstoenzymes.钨酶
Chem Rev. 1996 Nov 7;96(7):2817-2840. doi: 10.1021/cr950063d.
8
The Mononuclear Molybdenum Enzymes.单核钼酶
Chem Rev. 1996 Nov 7;96(7):2757-2816. doi: 10.1021/cr950061t.
9
Oxo transfer reactions mediated by bis(dithiolene)tungsten analogues of the active sites of molybdoenzymes in the DMSO reductase family: comparative reactivity of tungsten and molybdenum.二甲基亚砜还原酶家族中钼酶活性位点的双（二硫烯）钨类似物介导的氧代转移反应：钨和钼的比较反应活性
J Am Chem Soc. 2001 Mar 7;123(9):1931-43. doi: 10.1021/ja0036559.
10
Synthesis and characterization of monomeric oxo dichloro 1,3-dialkyl p-tert-butylcalix[4]arene complexes of molybdenum(VI,V) and tungsten(VI,V).
Inorg Chem. 2000 Oct 30;39(22):5151-5. doi: 10.1021/ic000431i.

钨氧钒与钼氧钒双（二硫烯）配合物的硫K边X射线吸收精细结构：相对论效应对钨酶电子结构和反应活性的贡献

Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes.

作者信息

Tenderholt Adam L, Szilagyi Robert K, Holm Richard H, Hodgson Keith O, Hedman Britt, Solomon Edward I

机构信息

Department of Chemistry, Stanford University, USA.

出版信息

J Inorg Biochem. 2007 Nov;101(11-12):1594-600. doi: 10.1016/j.jinorgbio.2007.07.011. Epub 2007 Jul 21.

DOI:10.1016/j.jinorgbio.2007.07.011
PMID:17720249
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2940715/
Abstract

Molybdenum- or tungsten-containing enzymes catalyze oxygen atom transfer reactions involved in carbon, sulfur, or nitrogen metabolism. It has been observed that reduction potentials and oxygen atom transfer rates are different for W relative to Mo enzymes and the isostructural Mo/W complexes. Sulfur K-edge X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations on Mo(V)O(bdt)(2) and W(V)O(bdt)(2), where bdt=benzene-1,2-dithiolate(2-), have been used to determine that the energies of the half-filled redox-active orbital, and thus the reduction potentials and MO bond strengths, are different for these complexes due to relativistic effects in the W sites.

摘要

含钼或钨的酶催化参与碳、硫或氮代谢的氧原子转移反应。据观察，相对于钼酶和同结构的钼/钨配合物，钨的还原电位和氧原子转移速率有所不同。对Mo(V)O(bdt)(2)和W(V)O(bdt)(2)（其中bdt =苯-1,2-二硫醇盐(2-)）进行的硫K边X射线吸收光谱(XAS)和密度泛函理论(DFT)计算已用于确定半充满氧化还原活性轨道的能量，进而确定这些配合物的还原电位和钼-氧键强度因钨位点的相对论效应而有所不同。