DFT calculations of the defect structures, electronic structures, and EPR parameters for three Rh2+centers in AgCl

2017 ◽  
Vol 56 (3) ◽  
pp. 196-209 ◽  
Author(s):  
Li-Na Wu ◽  
Shao-Yi Wu ◽  
Si-Ying Zhong ◽  
Li-Juan Zhang ◽  
Qin-Qin Tan
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Defect Structures ◽  
Epr Parameters

DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3-(M = Ni, Pd, Fe, Ru, Os) Complexes

2007 ◽  
Vol 111 (30) ◽  
pp. 7218-7222 ◽  
Author(s):  
Marcos C. Esteves ◽  
Ney V. Vugman ◽  
Alexandre A. Leitão ◽  
Carlos E. Bielschowsky
Keyword(s):  
Dft Calculations ◽  
Epr Parameters ◽  
Ionic Lattice

scholarly journals Toward Thermodynamically Stable Triplet Carbenes

2019 ◽  
Author(s):  
Yumiao Ma
Keyword(s):  
Free Energy ◽  
Dft Calculations ◽  
Gibbs Free Energy ◽  
Electronic Structures ◽  
Sharp Contrast ◽  
Fine Tuning ◽  
Experimental Development ◽  
Triplet Carbenes ◽  
Singlet Carbenes

<p>In sharp contrast to the widely studied and applied stable singlet carbenes, only several kinetically persistent triplet carbenes have been studied, and thermodynamically stable triplet carbenes are much less developed. With the Gibbs free energy of C-H bond insertion into methane as a probe, DFT calculations were employed to examine a variety of candidate molecules for stable triplet carbenes. Guided by these calculations, some molecules with significant stability against C-H insertion were designed by fine tuning of geometry and electronic structures. These compounds might be potential candidates for experimental development of stable triplet carbenes.</p>

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Unveiling the electronic structures and ligation effect of the superatom–polymeric zirconium oxide clusters: a computational study

2019 ◽  
Vol 21 (27) ◽  
pp. 14865-14872 ◽  
Author(s):  
Jing Wang ◽  
Yang Zhao ◽  
Jun Li ◽  
Hai-Cai Huang ◽  
Jing Chen ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Zirconium Oxide ◽  
Computational Study

DFT calculations reveal the electronic structures and ligation-induced superalkali characteristics of superatom–polymeric zirconium oxide clusters.

An experimental and theoretical approach to the study of the properties of parabanic acid and related compounds: synthesis and crystal structure of diethylimidazolidine-2-selone-4,5-dione

2000 ◽  
Vol 78 (9) ◽  
pp. 1147-1157
Author(s):  
Massimiliano Arca ◽  
Francesco Demartin ◽  
Francesco A Devillanova ◽  
Francesco Isaia ◽  
Francesco Lelj ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Frontier Orbitals ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Related Compounds ◽  
Donor Character ◽  
Ft Raman

The syntheses of the first examples of selenoparabanic acid derivatives (dialkylimidazolidine-2-selone-4,5-dione, 3eR R = Me, Et, Bu) are presented along with the X-ray crystal structure determination of 3eEt. To gain an insight in the properties of parabanic acid derivatives on the basis of their electronic structures, we report the results of comparative hybrid-DFT calculations performed on parabanic, thioparabanic, and selenoparabanic acids (3aH, 3bH, and 3eH) and on their N,N' -dimethyl derivatives (3aMe, 3bMe, and 3eMe). Calculations show that the different nature of the frontier orbitals of 3aR compared to those of 3bR and 3eR, might account for the different reactivities of these compounds. Moreover, the weak donor character of 3bR and 3eR towards molecular di-iodine, estimated by FT-Raman measurements is in agreement with the calculated NBO-charge distribution.Key words: selenation, selenoparabanic derivatives, crystal structure, DFT calculations.

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