scholarly journals Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

2021 ◽  
Vol 154 (7) ◽  
pp. 074109
Author(s):  
Diptarka Hait ◽  
Yu Hsuan Liang ◽  
Martin Head-Gordon
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
Spatial Extent ◽  
Functional Theory ◽  
Chemical Systems ◽  
Benchmark Assessment ◽  
Small Chemical ◽  
Just Right

scholarly journals Accurate frozen core approximation for all-electron density-functional theory

2021 ◽  
Vol 154 (22) ◽  
pp. 224107
Author(s):  
Victor Wen-zhe Yu ◽  
Jonathan Moussa ◽  
Volker Blum
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Functional Theory ◽  
Core Approximation

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.

Understanding the molecular mechanism of the stereoselective conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives

2021 ◽  
Author(s):  
Agnieszka Kącka-Zych ◽  
Radomir Jasinski
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Electron Density ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

Conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives has been explored using Density Functional Theory (DFT) method within the context of the Molecular Electron Density Theory (MEDT) at the B97XD(PCM)/6-311G(d,p)...

Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities

2021 ◽  
Vol 77 (4) ◽  
Author(s):  
Vladimir Tsirelson ◽  
Adam Stash
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Density Functional ◽  
Electronic Energy ◽  
Physical Content ◽  
Functional Theory ◽  
Orbital Free ◽  
The One ◽  
Physical And Chemical ◽  
Quantum Crystallography

This work extends the orbital-free density functional theory to the field of quantum crystallography. The total electronic energy is decomposed into electrostatic, exchange, Weizsacker and Pauli components on the basis of physically grounded arguments. Then, the one-electron Euler equation is re-written through corresponding potentials, which have clear physical and chemical meaning. Partial electron densities related with these potentials by the Poisson equation are also defined. All these functions were analyzed from viewpoint of their physical content and limits of applicability. Then, they were expressed in terms of experimental electron density and its derivatives using the orbital-free density functional theory approximations, and applied to the study of chemical bonding in a heteromolecular crystal of ammonium hydrooxalate oxalic acid dihydrate. It is demonstrated that this approach allows the electron density to be decomposed into physically meaningful components associated with electrostatics, exchange, and spin-independent wave properties of electrons or with their combinations in a crystal. Therefore, the bonding information about a crystal that was previously unavailable for X-ray diffraction analysis can be now obtained.

scholarly journals Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
Paula Havu ◽  
Volker Blum ◽  
Ville Havu ◽  
Patrick Rinke ◽  
Matthias Scheffler
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Surface Reconstruction ◽  
Density Functional ◽  
Large Scale ◽  
Functional Theory ◽  
Electron Density Functional Theory ◽  
Scale Surface
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