Butadiene as a ligand in open sandwich compounds

2018 ◽  
Vol 20 (8) ◽  
pp. 5683-5691 ◽  
Author(s):  
Qunchao Fan ◽  
Jia Fu ◽  
Huidong Li ◽  
Hao Feng ◽  
Weiguo Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Central Metal Atom ◽  
Central Metal ◽  
Tetrahedral Coordination ◽  
Functional Theory ◽  
Metal Structures ◽  
Sandwich Compounds

Density functional theory shows the lowest energy bis(butadiene)metal structures (C4H6)2M (M = Ti to Ni) to have a staggered orientation of the two butadiene ligands corresponding to a tetrahedral coordination of the central metal atom.

Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom: Density functional theory

2018 ◽  
Vol 457 ◽  
pp. 735-744 ◽  
Author(s):  
Huanhuan Li ◽  
Yong Wu ◽  
Lei Li ◽  
Yinyan Gong ◽  
Lengyuan Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Photocatalytic Ability ◽  
Atom Density

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

A DFT + U computational study on stoichiometric and oxygen deficient M–CeO2 systems (M = Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)

2014 ◽  
Vol 16 (41) ◽  
pp. 22588-22599 ◽  
Author(s):  
YongMan Choi ◽  
M. Scott ◽  
T. Söhnel ◽  
Hicham Idriss
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Computational Study ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Spin Polarized ◽  
Adsorption Processes

Molecular and dissociative adsorption processes of ethanol on stoichiometric and O-defected CeO2(111) surfaces alone as well as in the presence of one metal atom (Pd or Rh) are studied using spin-polarized density functional theory (DFT) with the GGA + U method (Ueff = 5.0 eV).

scholarly journals A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

2017 ◽  
Vol 46 (19) ◽  
pp. 6202-6211 ◽  
Author(s):  
M. Spivak ◽  
V. Arcisauskaite ◽  
X. López ◽  
J. E. McGrady ◽  
C. de Graaf
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Capping Ligands

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

Electronic structures, spectroscopic properties, and reaction activities of porphyrins with alkali metal ions: density functional theory approach to the central metal effects

2012 ◽  
Vol 16 (07n08) ◽  
pp. 927-934 ◽  
Author(s):  
Luyang Zhao ◽  
Dongdong Qi ◽  
Lijuan Zhang ◽  
Ming Bai ◽  
Xue Cai
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Ions ◽  
Metal Ion ◽  
Density Functional ◽  
State Transitions ◽  
Theory Approach ◽  
Central Metal ◽  
Functional Theory ◽  
Molecular Stability

Density functional theory (DFT) calculation method was employed to investigate a series of nine alkali metal porphyrins (alk-Pors), namely HLiPor , HNaPor , HKPor , Li2Por , LiNaPor , LiKPor , Na2Por , NaKPor , and K2Por . These molecules show different configurations depending on different metal ions which locate over the central hole of the porphyrin ligand. Alk-Pors with larger-radius metal ion have smaller binding energy and thus is more difficult to keep stable. Further detailed molecular stability analysis was carried out by noncovalent interaction and electrostatic interaction via RDG and NBO charge distribution. UV-vis spectra of these nine compounds also show different spectral shapes depending on the central metals, and the dominant state transitions with high degeneracy are revealed to be influenced by high molecular symmetric order. Finally their difference in reactivity due to the electronegativity of central metals and the nature of porphyrin rings are predicted by electrostatic potential and Fukui functions.

Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand

2019 ◽  
Vol 75 (8) ◽  
pp. 1045-1052
Author(s):  
James Charles Truscott ◽  
Jeanet Conradie ◽  
Hendrik C. Swart ◽  
Mart-Marie Duvenhage ◽  
Hendrik Gideon Visser
Keyword(s):  
Density Functional ◽  
The Other ◽  
Central Metal Atom ◽  
Central Metal ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
Triclinic Space Group ◽  
Tetradentate Schiff Base ◽  
Independent Molecules ◽  
Gallium Complex

Single crystals of the aluminium and gallium complexes of 6,6′-{(1E,1′E)-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2-methoxyphenol), namely diaqua(6,6′-{(1E,1′E)-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2-methoxyphenolato)-κ4 O 1,N,N′,O 1′)aluminium(III) nitrate ethanol monosolvate, [Al(C22H18N2O4)(H2O)2]NO3·C2H5OH, 1, and diaqua(6,6′-{(1E,1′E)-[1,2-phenylenebis(azanylylidene)]bis(methanylylidene)}bis(2-methoxyphenolato)-κ4 O 1,N,N′,O 1′)gallium(III) nitrate ethanol monosolvate, [Ga(C22H18N2O4)(H2O)2]NO3·C2H5OH, 2, were obtained after successful synthesis in ethanol. Both complexes crystallized in the triclinic space group P\overline{1}, with two molecules in the asymmetric unit. In both structures, in one of the independent molecules the tetradentate ligand is almost planar while in the other independent molecule the ligand shows significant distortions from planarity, as illustrated by the largest distance from the plane constructed through the central metal atom and the O,N,N′,O′-coordinating atoms of the ligand in 1 of 1.155 (3) Å and a distance of 1.1707 (3) Å in 2. The possible reason for this is that there are various strong π-interactions in the structures. This was confirmed by density functional theory (DFT) calculations, as were the other crystallographic data. DFT was also used to predict the outcome of cyclic voltammetry experiments. Ligand oxidation is more stabilized in the gallium complex. Solid-state photoluminescence gave an 80 nm red-shifted spectrum for the gallium complex, whereas the aluminium complex maintains the ligand curve with a smaller red shift of 40 nm.

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