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.

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

scholarly journals Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

Elastic constants of polycrystalline Al and TiN calculated by an ab initiomethod within the local-density approximation

2001 ◽  
Vol 16 (8) ◽  
pp. 2293-2297
Author(s):  
Ming Zhang ◽  
Jiang Shen ◽  
Jiawen He
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Ab Initio ◽  
Elastic Constants ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Cubic Materials

The three single-crystal elastic constants of the cubic materials Al and TiN were calculated by an ab initio method within the local-density approximation of density-functional theory. The values were compared with experiment and averaged by the Kroner method to give polycrystalline results. The results agree well with experiment.

Sign in / Sign up

Export Citation Format

Share Document