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 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 Pt(dithiolene)-Based Colorimetric Chemosensors for Multiple Metal-Ion Sensing

2021 ◽  
Vol 13 (15) ◽  
pp. 8160
Author(s):  
Heawon Son ◽  
Seohyeon Jang ◽  
Gayoung Lim ◽  
Taeyong Kim ◽  
Inho Nam ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Metal Ion ◽  
Density Functional ◽  
Low Cost ◽  
Density Functional Theory Calculations ◽  
Transition Metal Ions ◽  
Field Analysis ◽  
Ion Sensing ◽  
Metal Ion Sensing

Colorimetric chemosensors are widely employed for in-field analysis to detect transition metal ions in real-time with the naked eye. Colorimetric chemosensors have attracted considerable attention because they can conveniently provide quantitative and qualitative information at a low cost. However, the development of colorimetric chemosensors for multiple-ion sensing where metal cations coexist has been limited. For this reason, we developed a new type of transition metal ion sensing material by selectively replacing functional groups on (diphosphine)Pt(dmit) molecules. The terminal groups of the diphosphine ligand were successfully substituted by the cyclohexyl groups, increasing the electron density of the thione moiety. Due to the electron donation ability of the cyclohexyl terminal groups, the proposed chemosensing material was able to selectively detect the mixture of Hg2+, Cu2+, and Ag+ in the presence of many types of interfering cations. To gain insight into the binding mechanisms between the metal ions and the developed (dchpe)Pt(dmit) molecule, density functional theory calculations were also performed.

scholarly journals A DFT Investigation of Tris-(4´-(Amino)(1,1´-biphenyl)-3,4-diol) Fe(III) Complex

2018 ◽  
Vol 66 (1) ◽  
pp. 67-71
Author(s):  
Mohammad A Matin ◽  
Mohammed A Aziz ◽  
M Saiful Islam
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Metal Ion ◽  
Density Functional ◽  
Structural Parameters ◽  
Chelating Agent ◽  
Transition Metal Ions ◽  
Binding Energies ◽  
Molecular Properties ◽  
Electronic Band

Phenolic compounds, known as the pyrocatechol act as a metal chelating agent. Molecular details of cross-linking of pyrocatechol by transition metal ions are largely unknown. In the present study, the molecular properties of the tris-(4´-(amino)(1,1´-biphenyl)-3,4-diol)- Fe(III) complex have been investigated using density functional theory (DFT) at 6-311G(d,p). Calculated molecular properties of the optimized structure, the binding energies and spectroscopic properties are compared with the available experimental results. For the tris-complex investigated, the binding of Fe (III) with the catechol derivative is not as strong as the binding of other metal ions with catechol. The IR stretching bands show that the strong IR intensities is due to large charge polarization. Calculated electronic band gap is 2.45 eV which is in the range of transition metal ion-tris-(4´-(amino)(1,1´-biphenyl)-3,4-diol) complexes. The metal-ligand binding energy is 513.54 kcal mol-1, which could be used in understanding the speciation of Fe(III)-catechol complex. Structural parameters obtained from the DFT calculations are in good agreement with the crystallographic data. Dhaka Univ. J. Sci. 66(1): 67-71, 2018 (January)

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.

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