scholarly journals Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds

2020 ◽  
Vol 22 (46) ◽  
pp. 27084-27095 ◽  
Author(s):  
Stepan Stepanovic ◽  
Rui Lai ◽  
Marcus Elstner ◽  
Maja Gruden ◽  
Pablo Garcia-Fernandez ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Coordination Compounds ◽  
Density Functional ◽  
Field Model ◽  
Tight Binding ◽  
Transition Metal Ions ◽  
Ligand Field ◽  
Model Assessment

DFTB3+U for transition metal systems.

scholarly journals Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model

2018 ◽  
Vol 40 (2) ◽  
pp. 400-413 ◽  
Author(s):  
Milena Vujović ◽  
Mioy Huynh ◽  
Sebastian Steiner ◽  
Pablo Garcia‐Fernandez ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Tight Binding ◽  
Transition Metal Ions ◽  
Spin Polarized

scholarly journals A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT)

2017 ◽  
Vol 19 (31) ◽  
pp. 20919-20929 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Claude Daul
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Optical Spectrum ◽  
Transition Metal Ions ◽  
Electron Excitation ◽  
Ligand Field ◽  
Core Electron ◽  
Functional Theory

It is shown that LFDFT can be used to simulate the optical spectrum of 2p core-electron excitation in compounds with 3d transition metal ions.

The optical absorption spectra of certain transition metal ions in muscovite, lepidolite, and fuchsite

1968 ◽  
Vol 5 (1) ◽  
pp. 31-38 ◽  
Author(s):  
G. H. Faye
Keyword(s):  
Transition Metal ◽  
Optical Absorption ◽  
Metal Ions ◽  
Absorption Spectra ◽  
Transition Metal Ions ◽  
Ligand Field ◽  
Optical Absorption Spectra ◽  
Ligand Field Theory ◽  
Octahedral Sites ◽  
Sheet Silicate

The unpolarized optical absorption spectra of the sheet silicate minerals muscovite, lepidolite, and fuchsite have been examined. The spectra, interpreted on the basis of ligand field theory, indicate that all three minerals contain Fe3+ and possibly Ti3+ in octahedral sites. In addition, muscovite is shown to contain octahedrally coordinated Fe2+, lepidolite octahedral Fe2+ and Mn2+, and fuchsite octahedral Cr3+. No evidence was found for transition metals in tetrahedral sites.Some comments are made on the similarity of the spectra of certain of the transition metal ions in several classes of minerals. This leads to the speculation that the cations Fe3+, Mn2+, and Cr3+ may tend to 'mold' their immediate surroundings.

2-Thioxo-tetrahydro-4H-imidazol-4-ones, 2-alkylthio-3,5-dihydro-4H-imidazol-4-ones and their coordination compounds with transition metal ions

2011 ◽  
Vol 1 (4) ◽  
pp. 309-343 ◽  
Author(s):  
E. K. Beloglazkina ◽  
A. G. Majouga ◽  
E. A. Manzhelii ◽  
N. V. Zyk ◽  
N. S. Zefirov
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Coordination Compounds ◽  
Transition Metal Ions

scholarly journals Complexes With Biologically Active Ligands. Part 4. Coordination Compounds of Chlorothiazide With Transition Metal Ions Behave as Strong Carbonic Anhydrase Inhibitors

1996 ◽  
Vol 3 (2) ◽  
pp. 79-83 ◽  
Author(s):  
Claudiu T. Supuran
Keyword(s):  
Transition Metal ◽  
Carbonic Anhydrase ◽  
Metal Ions ◽  
Elemental Analysis ◽  
Coordination Compounds ◽  
Transition Metal Ions ◽  
Biologically Active ◽  
Carbonic Anhydrase Inhibitors

Complexes of the diuretic benzothiadiazine derivative chlorothiazide (6-chloro-7-sulfamoyl- 1,2,4-benzothiadiazine-1,1-dioxide) with V(IV); Fe(II); Co(II); Ni(II); Cu(II), Ag(I) and U(VI) were prepared and characterized by elemental analysis, spectroscopic, thermogravimetric, magnetic and conductimetric measurements. The complexes behave as effective inhibitors for two isozymes (I and II) of carbonic anhydrase (CA).

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