Prediction of the Equilibrium Structures and Photomagnetic Properties of the Prussian Blue Analogue RbMn[Fe(CN)6] by Density Functional Theory

2008 ◽  
Vol 112 (25) ◽  
pp. 5742-5748 ◽  
Author(s):  
Javier Luzon ◽  
Miguel Castro ◽  
Esther J. M. Vertelman ◽  
Régis Y. N. Gengler ◽  
Petra J. van Koningsbruggen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Density Functional ◽  
Functional Theory ◽  
Prussian Blue Analogue ◽  
Equilibrium Structures

A Co–Fe Prussian blue analogue for efficient Fenton-like catalysis: the effect of high-spin cobalt

2019 ◽  
Vol 55 (50) ◽  
pp. 7151-7154 ◽  
Author(s):  
Chunxiao Zhao ◽  
Biao Liu ◽  
Xuning Li ◽  
Kaixin Zhu ◽  
Ruisheng Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Prussian Blue ◽  
High Spin ◽  
Density Functional ◽  
Functional Theory ◽  
Prussian Blue Analogue ◽  
First Time

We, for the first time, demonstrated using experiments and density functional theory (DFT) calculations that high-spin CoII exhibits excellent Fenton-like activity.

scholarly journals Study of Magnesium Diboride Clusters Using Hybrid Density Functional Theory

2008 ◽  
Vol 2008 ◽  
pp. 1-4 ◽  
Author(s):  
D. Rodríguez ◽  
D. Soto ◽  
E. Ramírez ◽  
A. Cruz ◽  
A. Santana ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnesium Diboride ◽  
Population Analysis ◽  
Equilibrium Structure ◽  
Basis Set ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Equilibrium Structures ◽  
Hybrid Density Functional

Using hybrid density functional theory and a relatively large basis set, the lowest energy equilibrium structure, vibrational spectrum, and natural orbital analysis were obtained for magnesium diboride clusters [(MgB2)x for x=1,2, and 3]. For comparison, boron clusters [Bx for x=2,4, and 6] were also considered. The MgB2 and (MgB2)2 showed equilibrium structures with the boron atoms in arrangements similar to what was obtained for pure boron atoms, whereas, for (MgB2)3 a different arrangement of boron was obtained. From the population analysis, large electron density in the boron atoms forming the clusters was observed.

scholarly journals The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

2016 ◽  
Vol 18 (4) ◽  
pp. 2887-2895 ◽  
Author(s):  
Thomas Dumas ◽  
Dominique Guillaumont ◽  
Clara Fillaux ◽  
Andreas Scheinost ◽  
Philippe Moisy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Prussian Blue ◽  
Absorption Spectroscopy ◽  
Chemical Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Orbital Mixing ◽  
Prussian Blue Analogs ◽  
X Ray Absorption

Multi-edge soft X-ray absorption spectroscopy is used to probe orbital mixing in actinide and lanthanide Prussian blue analogs.

The Molecular Structures and Conformational Preferences of Bis(dimethylstibyl)-Sulfane and -Tellurane, E(SbMe2)2, E = S or Te, Me = CH3, by Density Functional Theory Calculations and Gas Electron Diffraction

1998 ◽  
Vol 53 (3) ◽  
pp. 381-385 ◽  
Author(s):  
Arne Haaland ◽  
Dimitry J. Shorokhov ◽  
Hans Vidar Volden ◽  
Hans Joachim Breunig ◽  
Michael Denker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Equilibrium Structure ◽  
Molecular Structures ◽  
Electron Diffraction Data ◽  
Functional Theory ◽  
Anti Conformer ◽  
Equilibrium Structures

Density functional theory calculations on E(SbMe2)2, E = S or Te, Me = CH3, indicate that the equilibrium structures are syn-syn or near syn-syn conformers with overall C2v or C2 symmetry. The calculations further indicate the existence of syn-anti conformers about 4 kJ mol-1 (E = S) or 1 kJ m ol-1 (E = Te) above the equilibrium structure. G as electron diffraction data show that both conform ers are present in gaseous S(SbMe2)2, while the presence of the syn-anti conformer in gaseous Te(SbMe2)2 is uncertain. The Sb - S and Sb - Te bond distances are 241.4(4) and 278.1(3) pm, respectively, the valence angles of the synsyn conformers are <SbSSb = 9 8.7(5)° and <SbTeSb = 91(2)°.

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