scholarly journals A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(ii)–N-heterocyclic carbene complexes

2015 ◽  
Vol 6 (2) ◽  
pp. 1178-1188 ◽  
Author(s):  
Kathlyn L. Fillman ◽  
Jacob A. Przyojski ◽  
Malik H. Al-Afyouni ◽  
Zachary J. Tonzetich ◽  
Michael L. Neidig
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Theory Approach ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Structure And Bonding ◽  
Circular Dichroïsm

Studies of electronic structure and bonding in iron(ii)–NHC complexes using a combined magnetic circular dichroism and DFT approach.

Magnetic circular dichroism and density functional theory studies of electronic structure and bonding in cobalt(ii)–N-heterocyclic carbene complexes

2017 ◽  
Vol 46 (39) ◽  
pp. 13290-13299 ◽  
Author(s):  
Theresa E. Iannuzzi ◽  
Yafei Gao ◽  
Tessa M. Baker ◽  
Liang Deng ◽  
Michael L. Neidig
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Strong Dependence ◽  
Cross Coupling ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Highly Effective ◽  
Structure And Bonding

The combination of simple cobalt salts and N-heterocyclic carbene (NHC) ligands has been highly effective in C–H functionalization, hydroarylation and cross-coupling catalysis, though displaying a strong dependence on the identity of the NHC ligand.

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.

scholarly journals Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

2020 ◽  
Author(s):  
Simone Ghidinelli ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Christof Hättig ◽  
Sonia Coriani
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Dipole Transition ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles and<br>Approximate Doubles (CC2) level of theory, and at the Time-Dependent Density Functional Theory level (TD-DFT) using the B3LYP and CAM-B3LYP functionals. DFT and CC2 predict in general opposite energetic ordering of the Lb and La transitions (in gas phase), as previously observed in adenine. The CC2 simulations of UV and MCD spectra show the best agreement with the experimental data. Analysis of the Cartesian<br>components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation<br>of the electronic transitions and the Faraday B term inversion among the naphthalene<br>derivatives.

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