Comparison of theoretical and experimental Cu and Mo K-edge XAS

مطالعه تغییرات شمیایی و ساختمانی سولفیدهای نقره و مس توسط SRS (مطالعه‌ای از کاربردهای سینکروترون بر مبنای XAS در کانی‌شناسی- بلورشناسی و ژئوشیمی)

The ABS2 sulphides (A=Cu, or Ag), B=As, Sb, Bi) are a naturally occurring group of minerals, typically found in polymetallic vein deposits. Behind chemically simple, the minerals have a complex structure and undergo several temperature/composition phase transitions. In this study, synchrotron radiation is used to collect Ag, As, Bi, Cu, Cd, Hg and Sb K-edge EXAFS data from a series of synthetic...

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

A molybdenum L-edge X-ray absorption spectroscopy (XAS) study is presented for native and oxidized MoFe protein of nitrogenase as well as Mo-Fe model compounds. Recently collected data on MoFe protein (in oxidized and reduced forms) is compared to previously published Mo XAS data on the isolated FeMo cofactor in NMF solution and put in context of the recent Mo K-edge XAS study, which showed a M...

A theoretical study of the L3 pre-edge XAS in Cu(II) complexes.

L2,3 spectra of Cu(II) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu(II) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.

Ligand K-edge X-ray Absorption Spectroscopic Studies Of-the Electronic Structure of Inorganic Model Complexes and Metalloprotein Active Sites

Ligand K-edge X-ray absorption spectroscopy (XAS) has been developed as a technique for the investigation of l&and-metal bonding and has been applied to the study of electronic structure in inorganic model complexes and metalloprotein active sites. Bonding in Cl-Cu(I1) Complexes. Ligand K-edge XAS has been measured at the chloride K-edge for a series of complexes containing chloride ligands bou...

Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions† †Electronic supplementary information (ESI) available: Experimental methods; UV-vis absorption spectrum and crystallographic data for 3; fits to Cu K pre-edge XANES spectra; details of DFT, CASSCF, and MR-DDCI3 computational experiments; optimized atomic coordinates for all complexes. CCDC 1031118 and 1031119. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03294b Click here for additional data file. Click here for additional data file.