Electronic structure and magnetic coupling in sodium electro sodalite: All-electron density functional calculations

2000 ◽  
Vol 113 (13) ◽  
pp. 5466 ◽  
Author(s):  
René Windiks ◽  
Joachim Sauer
Keyword(s):  
Electronic Structure ◽  
Electron Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Coupling

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Effect of skeleton conformation on the electronic structure of 50% Ti substituted polysilanes from density functional calculations

2015 ◽  
Vol 202 ◽  
pp. 98-102
Author(s):  
Asanee Somdee ◽  
Malliga Suewattana ◽  
Asawin Sinsarp ◽  
Withoon Chunwachirasiri
Keyword(s):  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional

Theoretical insights into the origin of magnetic exchange and magnetic anisotropy in {ReIV–MII} (M = Mn, Fe, Co, Ni and Cu) single chain magnets

2016 ◽  
Vol 45 (19) ◽  
pp. 8201-8214 ◽  
Author(s):  
Saurabh Kumar Singh ◽  
Kuduva R. Vignesh ◽  
Velloth Archana ◽  
Gopalan Rajaraman
Keyword(s):  
Magnetic Anisotropy ◽  
Exchange Interaction ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Single Chain ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Single Chain Magnets

Density functional calculations have been performed on a series of {ReIV–MII} (M = Mn(1), Fe(2), Co(3), Ni(4), Cu(5)) complexes to compute the magnetic exchange interaction between the ReIV and MII ions, and understand the mechanism of magnetic coupling in this series.

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