Coordination chemistry of oxygen difluoride — an ETS-NOCV analysis

2016 ◽  
Vol 94 (2) ◽  
pp. 149-154 ◽  
Author(s):  
Heiko Jacobsen
Keyword(s):  
Coordination Chemistry ◽  
Transition Metal ◽  
Density Functional ◽  
Donor Ligands ◽  
Energy Decomposition ◽  
Bond Behavior ◽  
Decomposition Scheme ◽  
The Difference ◽  
Potential Ligand ◽  
Transition Metal Fragments

Oxygen difluoride most likely does not form stable complexes with transition metal fragments but initiates formation of halides, oxides, and oxyhalides. This conclusion is drawn as the result of density functional calculations (BP86/TZVP). The interaction between OF2 as potential ligand and the transition metal fragment Cr(CO)5 provides the model scenario. A combined charge and energy decomposition scheme (ETS-NOCV) for bond analysis illustrates the difference in bond behavior between typical donor ligands and oxygen difluoride.

scholarly journals First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

2015 ◽  
Vol 33 (2) ◽  
pp. 251-258
Author(s):  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Mustapha Ishak-Boushaki ◽  
Miloud Boutaleb ◽  
Abdelkader Tadjer
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
The Difference ◽  
Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

scholarly journals Coordination chemistry of phosphinocarbynes: phosphorus vs. carbyne site selectivity

2017 ◽  
Vol 46 (13) ◽  
pp. 4355-4365 ◽  
Author(s):  
Annie L. Colebatch ◽  
Anthony F. Hill
Keyword(s):  
Coordination Chemistry ◽  
Transition Metal ◽  
Site Selectivity ◽  
Transition Metal Fragments

The phosphinocarbyne complex [W(CPPh2)(CO)2(Tp*)] (1: Tp* = hydrotris(dimethylpyrazolyl)borate) coordinates transition metal fragments via the phosphine to form bimetallic species [W{CPPh2RhCl2(Cp*)}(CO)2(Tp*)] (2) and [W(CPPh2AuCl)(CO)2(Tp*)] (3).

scholarly journals Phosphomolybdic acid supported atomically dispersed transition metal atoms (M = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au): stable single atom catalysts studied by density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (40) ◽  
pp. 24925-24932 ◽  
Author(s):  
Shujiao Wang ◽  
Yingxin Feng ◽  
Sen Lin ◽  
Hua Guo
Keyword(s):  
Density Functional Theory ◽  
Coordination Chemistry ◽  
Transition Metal ◽  
Homogeneous Catalysis ◽  
Density Functional ◽  
Phosphomolybdic Acid ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

This study will provide a guideline for designing stable single atom catalysts by taking advantage of coordination chemistry and homogeneous catalysis.

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

scholarly journals Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

2020 ◽  
Author(s):  
Sasha Gazzari ◽  
Kerry Wrighton-Araneda ◽  
Diego Cortes-Arriagada
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Description ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Physical Chemical ◽  
The Stability ◽  
Metal Doped

In this report, we explore the stability of doped-phosphorene nanosheets with first-row transition metals in the framework of density functional theory and by using a bonding characterization and energy decomposition analyses.

Synthesis and coordination chemistry of the diamido-arsine ligand [NAsN] (NAsN = PhAs(CH2SiMe2NPh)2))

2006 ◽  
Vol 84 (12) ◽  
pp. 1667-1678 ◽  
Author(s):  
Christopher D Carmichael ◽  
Michael P Shaver ◽  
Michael D Fryzuk
Keyword(s):  
Coordination Chemistry ◽  
Density Functional ◽  
Free Ligand ◽  
Functional Theory ◽  
Model Complexes ◽  
The Poor ◽  
The Difference ◽  
Protonated Ligand ◽  
P Ligands

The preparation and characterization of the diamido-arsine ligand [NAsN]Li2(THF) (1) (where NAsN = PhAs(CH2SiMe2NPh)2), the protonated ligand precursor [NAsN]H2 (2), and its coordination chemistry with tantalum is presented. The complex [NAsN]TaMe3 (3) can be synthesized from 1 and TaMe3Cl2. Hydrogenation of 3 did not produce the desired tetrahydride ([NAsN]Ta)2(µ-H)4, instead, activation of Ta–N bonds in the complex produced a modest yield of the free ligand 2. In an attempt to understand the unusual reactivity of 3, a density functional theory investigation of the model complexes 'NAsN'Li2(OMe2)2 (4) and 'NAsN'TaMe3 (5) (where 'NAsN' = MeAs(CH2SiH2NMe)2) and their phosphine analogs 'NPN'Li2(OMe2) (7), 'NPN'TaMe3 (8), and a related niobium complex 'NPN'NbMe3 (10) (where 'NPN' = MeP(CH2SiH2NMe)2) was undertaken. The difference between the chemistry supported by the As and P ligands originates from the poor binding of As to Ta in these systems and is likely due to a mismatch of the soft As donor and the hard Ta(V) metal centre.Key words: arsine ligand, tridentate, tantalum, hydrogenation, DFT calculations.

Sign in / Sign up

Export Citation Format

Share Document