scholarly journals Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States

2020 ◽  
Vol 124 (40) ◽  
pp. 8223-8234
Author(s):  
Lin Li ◽  
Kai Trepte ◽  
Koblar A. Jackson ◽  
J. Karl Johnson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition States ◽  
Functional Theory ◽  
Late Transition

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

Condensed [OPr4]10+ and Discrete [AsO3]3–Ψ1-Tetrahedra in Pr5O4Cl[AsO3]2

2010 ◽  
Vol 65 (5) ◽  
pp. 549-555 ◽  
Author(s):  
Hamdi Ben Yahia ◽  
Antoine Villesuzanne ◽  
Ute Ch. Rodewald ◽  
Thomas Schleid ◽  
Rainer Pöttgen
Keyword(s):  
Density Functional Theory ◽  
Spatial Distribution ◽  
Transition Metal ◽  
Density Functional ◽  
Lone Pair ◽  
Late Transition Metal ◽  
Energy Bands ◽  
Functional Theory ◽  
Late Transition ◽  
Pair Energy

The oxide chloride arsenite Pr5O4Cl[AsO3]2 was obtained as green crystals as a by-product of the synthesis of PrOTAs oxide arsenides (T = late transition metal), starting from Pr6O11, a transition metal oxide, arsenic, and an NaCl/KCl flux. Pr5O4Cl[AsO3]2 crystallizes with the monoclinic Nd5O4Cl[AsO3]2-type structure, space group C2/m. The structure was refined from single-crystal diffractometer data: a = 12.4943(15), b = 5.6884(13) c = 9.0776(19) Å , β = 116.61(1)°, R(F) = 0.0264, wR(F2) = 0.0509, 542 F2 values, and 52 variables. It is built up from corrugated layers of edge- and corner-sharing [OPr4]10+ tetrahedra, which are connected via chloride anions. The space between the layers is filled by these Cl− and discrete arsenite anions [AsO3]3− with lone pairs pointing towards each other. The network of condensed [OPr4]10+ tetrahedra is compared with the different arrays in the oxide pnictides α-PrOZnP, and in β -PrOZnP. Arsenic lone pair energy bands, main interactions, and the spatial distribution were identified precisely using density functional theory (DFT). Among the three crystallographically different sites for praseodymium, one was found non-magnetic in these calculations.

Mechanistic insight into Cu/Ag-cocatalyzed C–H activation of arenes with oxygen as the terminal oxidant

RSC Advances ◽  
2016 ◽  
Vol 6 (42) ◽  
pp. 35855-35858 ◽  
Author(s):  
Gui-Yu Ruan ◽  
Zheng-Hang Qi ◽  
Ye Zhang ◽  
Wei Liu ◽  
Yong Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition States ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

The possible transition states of C–H activation on the dehydrogenate coupling of arenes with alcohols employing Ag(i) additives were investigated using B3LYP density functional theory.

scholarly journals What Differs on the Enzymatic Acetylation Mechanisms for Arylamines and Arylhydrazines Substrates? A Theoretical Study

2009 ◽  
Vol 2009 ◽  
pp. 1-5
Author(s):  
Qing-An Qiao ◽  
Xiao-Min Sun ◽  
Jie Jing ◽  
Xin Chen ◽  
Hua-Yang Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Transition States ◽  
Ring Structure ◽  
Membered Ring ◽  
Functional Theory ◽  
Lone Pairs ◽  
The Density Functional Theory

The acetylation mechanisms of several selected typical substrates from experiments, including arylamines and arylhydrazines, are investigated with the density functional theory in this paper. The results indicate that all the transition states are characterized by a four-membered ring structure, and hydralazine (HDZ) is the most potent substrate. The bioactivity for all the compounds is increased in a sequence ofPABA≈4-AS<4-MA<5-AS≈INH<HDZ. The conjunction effect and the delocalization of the lone pairs of N atom play a key role in the reaction. All the results are consistent with the experimental data.

scholarly journals Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

Materials ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 2347
Author(s):  
Changchang Pan ◽  
Yuhong Chen ◽  
Meiling Zhang ◽  
Lihua Yuan ◽  
Cairong Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Theoretical Study ◽  
Rotational Diffusion ◽  
Transition States ◽  
Surface Adsorption ◽  
Diffusion Path ◽  
Layer By Layer ◽  
Functional Theory

Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO3 (010) surface and their corresponding transition states. As shown from the results, the best storage positions of hydrogen are on the O top position of the LaFeO3 (010) surface and the interstice near the oxygen of the subsurface. In addition, the position of surface Fe atom can also store hydrogen, but H atom prefers to adsorb on O atom first. Whether the H atom is adsorbed on O or Fe atom, it is easy diffuse to the nearby more stable O atom. However, the diffusion between the Fe atoms is difficult to occur. The main diffusion path of the H atom from the surface to the subsurface is the process of inward layer by layer around the O atom. With the fracture of the old H–O bond and the formation of the new H–O bond, the H is around O atom to constantly repeat the process of a hopping-rotational diffusion. H diffuses through the nearest neighbor position, which is more favorable than the direct diffusion.

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