scholarly journals Partitioning of Co2+ and Mn2+ into meridianiite (MgSO4·11H2O): Ternary solubility diagrams at 270 K; cation site distribution determined by single-crystal time-of-flight neutron diffraction and density functional theory

2017 ◽  
Vol 437 ◽  
pp. 1-13 ◽  
Author(s):  
A.D. Fortes ◽  
I.G. Wood ◽  
K.A. Hudson-Edwards ◽  
M.J. Gutmann
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Density Functional ◽  
Time Of Flight ◽  
Cation Site ◽  
Functional Theory ◽  
Solubility Diagrams ◽  
Site Distribution ◽  
Ternary Solubility

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Unveiling the electrochemical mechanisms of Li2Fe(SO4)2 polymorphs by neutron diffraction and density functional theory calculations

2016 ◽  
Vol 18 (21) ◽  
pp. 14509-14519 ◽  
Author(s):  
Laura Lander ◽  
Marine Reynaud ◽  
Javier Carrasco ◽  
Nebil A. Katcho ◽  
Christophe Bellin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Unit Cell ◽  
Functional Theory ◽  
Electrochemically Active ◽  
Difference Fourier

The structure of electrochemically active Li1.5Fe(SO4)2 with difference Fourier maps highlighting the two lithium positions, which are also represented in the unit cell.

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

EPR-Einkristall-Untersuchungen an (n-Bu4N)2[Cu(dmit)2] im antiferromagnetisch gekoppelten Wirtsgitter (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: Ein Beitrag zur Aufklärung der sogenannten „paramagnetischen Verunreinigung“ im Wirtsgitter / A Single Crystal EPR Investigation on (n-Bu4N)2[Cu(dmit)2] in the Antiferromagnetically Coupled Host Lattice (n-Bu4N)2[(dmit)Cu(tto)Cu(dmit)]: A Contribution to the Nature of the So-called “Paramagnetic Impurities”

1999 ◽  
Vol 54 (7) ◽  
pp. 832-838 ◽  
Author(s):  
Grit Teschmit ◽  
P. Strauch ◽  
A. Barthel ◽  
J. Reinhold ◽  
R. Kirmse
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Structure Data ◽  
Copper Complex ◽  
Density Functional ◽  
Host Lattice ◽  
Mo Calculations ◽  
Functional Theory ◽  
Paramagnetic Impurities ◽  
Hückel Theory

Single-crystal EPR investigations on the paramagnetic CuII impurity present in the binuclear antiferromagnetically coupled complex (n-Bu4N)2[(dmit)CuII(tto)CuII,(dmit)] (dmit = dimercaptoisotrithion, tto = tetrathiooxalate) identify the mononuclear S =½ complex [CuII(dmit)2]2− as being responsible for the observed EPR spectra. The 63Cu hyperfine structure data as well as the data obtained from density functional theory (DFT) and extended Hückel theory molecular orbital (EHT-MO) calculations were used to characterize the spin-density distribution of the copper complex.

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