On the origin of circular dichroism in trigonal dihedral d6complexes of bidentate ligands containing only σ-orbitals. A qualitative model based on a density functional theory study of Λ-[Co(en)3]3+

Chirality ◽  
2008 ◽  
Vol 20 (9) ◽  
pp. 938-950 ◽  
Author(s):  
Jing Fan ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Qualitative Model ◽  
Density Functional Theory Study ◽  
Bidentate Ligands ◽  
Functional Theory ◽  
Model Based ◽  
Circular Dichroïsm

Ferromagnetic Cu3N Nanoparticles Demonstrated by X-ray Magnetic Circular Dichroism (XMCD) and the Density Functional Theory (DFT) Calculations

2020 ◽  
Vol 15 (12) ◽  
pp. 1494-1501
Author(s):  
Zhongxin Liao ◽  
Tongtong Wang ◽  
Yonggang Liu ◽  
Baorui Xia ◽  
Xingdong Jiang
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Room Temperature Ferromagnetism ◽  
Ferromagnetic Behavior ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory ◽  
Circular Dichroïsm

In recent years, ferromagnetism induced by natural defects of nonmagnetic semiconductors has been widely investigated and expected to be applied in spintronics. On this basis, we report the ferromagnetic behavior of copper (I) nitride (Cu3N) nanoparticles. A robust room temperature ferromagnetism is found in Cu3N nanoparticles with the saturated magnetization of 4 memu/g (300 K). Based on the element-specific X-ray magnetic circular dichroism (XMCD) and the density functional theory (DFT) analysis, it is concluded that the ferromagnetism of Cu3N nanoparticles originate from the surface Cu vacancies. Moreover, by increasing the surface area of Cu3N, the variation of magnetism is realized, and the surface states related to ferromagnetism is further revealed.

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

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