Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency (Q33879221)

29 July 2017

title

Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency (English)

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29 July 2017

author

Christopher J Pollock

object named as

Christopher J Pollock

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Frank Neese

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Serena DeBeer

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29 July 2017

Mihail Atanasov

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29 July 2017

author name string

Mario Ulises Delgado-Jaime

series ordinal

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29 July 2017

language of work or name

English

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publication date

20 June 2014

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Journal of the American Chemical Society

29 July 2017

published in

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29 July 2017

volume

136

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29 July 2017

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29 July 2017

page(s)

9453-9463

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A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy

29 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Simultaneous Femtosecond X-ray Spectroscopy and Diffraction of Photosystem II at Room Temperature

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

X-ray spectroscopic observation of an interstitial carbide in NifEN-bound FeMoco precursor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Manipulating Mn-Mgk cation complexes to control the charge- and spin-state of Mn in GaN

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Expedited analysis of DFT outputs: introducing MOAnalyzer

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Fe L-edge X-ray absorption spectroscopy determination of differential orbital covalency of siderophore model compounds: electronic structure contributions to high stability constants

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Direct detection of oxygen ligation to the Mn(4)Ca cluster of photosystem II by X-ray emission spectroscopy

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Fe L-edge XAS studies of K4[Fe(CN)6] and K3[Fe(CN)6]: a direct probe of back-bonding

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

UCSF Chimera--a visualization system for exploratory research and analysis

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Electronic structures of metal sites in proteins and models: contributions to function in blue copper proteins

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

L-edge X-ray absorption spectroscopy of non-heme iron sites: experimental determination of differential orbital covalency

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Absence of Mn-centered oxidation in the S(2) --> S(3) transition: implications for the mechanism of photosynthetic water oxidation.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Density-functional exchange-energy approximation with correct asymptotic behavior

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Electronic structure of an [FeFe] hydrogenase model complex in solution revealed by X-ray absorption spectroscopy using narrow-band emission detection.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Site-selective X-ray spectroscopy on an asymmetric model complex of the [FeFe] hydrogenase active site.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Prediction of iron K-edge absorption spectra using time-dependent density functional theory.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Electronic structure contributions to electron-transfer reactivity in iron-sulfur active sites: 2. Reduction potentials

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal-Ligand Covalency

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

S K-edge X-ray absorption studies of tetranuclear iron-sulfur clusters: mu-sulfide bonding and its contribution to electron delocalization.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Electronic Transitions in Perovskite: Possible Nonconvecting Layers in the Lower Mantle

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study

10 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4091279

Probing the 3d spin momentum with X-ray emission spectroscopy: the case of molecular-spin transitions

10 December 2018

1 reference

12 December 2020

Core-exciton absorption in the F K absorption spectra of 3d transition-metal fluorides

1 reference

12 December 2020

High-resolution X-ray fluorescence and excitation spectroscopy of metalloproteins

1 reference

12 December 2020

High-Resolution X-ray Emission and X-ray Absorption Spectroscopy

1 reference

12 December 2020

Valence-to-core X-ray emission spectroscopy: a sensitive probe of the nature of a bound ligand

1 reference

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Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex

1 reference

12 December 2020

Kβ X-ray emission spectroscopy offers unique chemical bonding insights: revisiting the electronic structure of ferrocene

1 reference

12 December 2020

Identifiers

DOI

10.1021/JA504182N

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29 July 2017

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29 July 2017

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