scholarly journals Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Density Functional Theory: New Insights into the Effects of CO Binding and the Role of the Interstitial Atom

2014 ◽  
Vol 136 (45) ◽  
pp. 15942-15954 ◽  
Author(s):  
Aubrey D. Scott ◽  
Vladimir Pelmenschikov ◽  
Yisong Guo ◽  
Lifen Yan ◽  
Hongxin Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Interstitial Atom ◽  
Nuclear Resonance ◽  
Functional Theory ◽  
X Ray ◽  
Combined Application ◽  
Nuclear Resonance Vibrational Spectroscopy ◽  
X Ray Absorption

scholarly journals Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Theory Calculations on Superoxide Reductase:  Role of the Axial Thiolate in Reactivity

2007 ◽  
Vol 129 (41) ◽  
pp. 12418-12431 ◽  
Author(s):  
Abhishek Dey ◽  
Francis E. Jenney, ◽  
Michael W. W. Adams ◽  
Michael K. Johnson ◽  
Keith O. Hodgson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Superoxide Reductase ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

Characterization of hydrogen bond acceptor molecules at the water surface using near-edge x-ray absorption fine-structure spectroscopy and density functional theory

2002 ◽  
Vol 14 (8) ◽  
pp. L221-L226 ◽  
Author(s):  
Kevin R Wilson ◽  
Matteo Cavalleri ◽  
Bruce S Rude ◽  
Richard D Schaller ◽  
A Nilsson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Fine Structure ◽  
Water Surface ◽  
Density Functional ◽  
Hydrogen Bond Acceptor ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

2020 ◽  
Author(s):  
Tulin Okbinoglu ◽  
Pierre Kennepohl
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Functional Theory ◽  
Rotational Barriers ◽  
Td Dft ◽  
Nitrogen Bonds ◽  
X Ray Absorption ◽  
Related Compounds ◽  
And Chemical Properties

Molecules containing sulfur-nitrogen bonds, like sulfonamides, have long been of interest due to their many uses and chemical properties. Understanding the factors that cause sulfonamide reactivity is important, yet their continues to be controversy regarding the relevance of S-N π bonding in describing these species. In this paper, we use sulfur K-edge x-ray absorption spectroscopy (XAS) in conjunction with density functional theory (DFT) to explore the role of S<sub>3p</sub> contributions to π-bonding in sulfonamides, sulfinamides and sulfenamides. We explore the nature of electron distribution of the sulfur atom and its nearest neighbors and extend the scope to explore the effects on rotational barriers along the sulfur-nitrogen axis. The experimental XAS data together with TD-DFT calculations confirm that sulfonamides, and the other sulfinated amides in this series, have essentially no S-N π bonding involving S<sub>3p</sub> contributions and that electron repulsion and is the dominant force that affect rotational barriers.

scholarly journals Metal-Rich Metallaboranes: Synthesis, Structures and Bonding of Bi- and Trimetallic Open-Faced Cobaltaboranes

Inorganics ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 28
Author(s):  
Kriti Pathak ◽  
Chandan Nandi ◽  
Jean-François Halet ◽  
Sundargopal Ghosh
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Room Temperature ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cluster 2 ◽  
Cobalt Center

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the reaction of [Cp*CoCl]2 with [LiBH4·THF] and subsequent photolysis with excess [BH3·THF] (THF = tetrahydrofuran) at room temperature afforded the 11-vertex tricobaltaborane nido-[(Cp*Co)3B8H10] (1, Cp* = η5-C5Me5). The reaction of Li[BH2S3] with the dicobaltaoctaborane(12) [(Cp*Co)2B6H10] yielded the 10-vertex nido-2,4-[(Cp*Co)2B8H12] cluster (2), extending the library of dicobaltadecaborane(14) analogues. Although cluster 1 adopts a classical 11-vertex-nido-geometry with one cobalt center and four boron atoms forming the open pentagonal face, it disobeys the Polyhedral Skeletal Electron Pair Theory (PSEPT). Compound 2 adopts a perfectly symmetrical 10-vertex-nido framework with a plane of symmetry bisecting the basal boron plane resulting in two {CoB3} units bridged at the base by two boron atoms and possesses the expected electron count. Both compounds were characterized in solution by multinuclear NMR and IR spectroscopies and by mass spectrometry. Single-crystal X-ray diffraction analyses confirmed the structures of the compounds. Additionally, density functional theory (DFT) calculations were performed in order to study and interpret the nature of bonding and electronic structures of these complexes.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

2007 ◽  
Vol 76 (2) ◽  
Author(s):  
Guangde Tu ◽  
Zilvinas Rinkevicius ◽  
Olav Vahtras ◽  
Hans Ågren ◽  
Ulf Ekström ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

The near-edge X-ray-absorption fine-structure of O2 chemisorbed on Ag(110) surface studied by density functional theory

2013 ◽  
Vol 616 ◽  
pp. 178-185 ◽  
Author(s):  
Oscar Baseggio ◽  
Michele Romeo ◽  
Giovanna Fronzoni ◽  
Mauro Stener
Keyword(s):  
Density Functional Theory ◽  
Fine Structure ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

scholarly journals Extended X-ray Absorption Fine Structure and Nuclear Resonance Vibrational Spectroscopy Reveal that NifB-co, a FeMo-co Precursor, Comprises a 6Fe Core with an Interstitial Light Atom

2008 ◽  
Vol 130 (17) ◽  
pp. 5673-5680 ◽  
Author(s):  
Simon J. George ◽  
Robert Y. Igarashi ◽  
Yuming Xiao ◽  
Jose A. Hernandez ◽  
Marie Demuez ◽  
...  
Keyword(s):  
Fine Structure ◽  
Vibrational Spectroscopy ◽  
Nuclear Resonance ◽  
Light Atom ◽  
X Ray ◽  
Absorption Fine ◽  
Nuclear Resonance Vibrational Spectroscopy ◽  
X Ray Absorption
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