Selective Separation of HNO3 and HCl by Extraction: The Investigation on the Noncovalent Interaction between Extractants and Acids by Density Functional Theory

2021 ◽  
Vol 125 (4) ◽  
pp. 1214-1226
Author(s):  
Ze Sun ◽  
Lei Su ◽  
Doudou Yao ◽  
Xiaobo Yang ◽  
Xingfu Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noncovalent Interaction ◽  
Selective Separation ◽  
Functional Theory

Unexpectedly strong Xe binding by host–guest interaction

2019 ◽  
Vol 21 (47) ◽  
pp. 26232-26236 ◽  
Author(s):  
Junjian Miao ◽  
Zhenhai Xiong ◽  
Yi Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noncovalent Interaction ◽  
Functional Theory

A unique noncovalent interaction between XeO3 and 18-crown-6 has been studied by density functional theory.

scholarly journals Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment

2020 ◽  
Vol 21 (19) ◽  
pp. 7091 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay ◽  
Tiddo J. Mooibroek ◽  
Antonio Bauzá
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Noncovalent Interaction ◽  
Functional Theory ◽  
X Ray ◽  
Structure Database ◽  
Interaction Plot ◽  
Solid State Structures ◽  
Theory And Experiment

Two new dinuclear zinc(II) complexes, [Zn2(µ1,3-OAc)(L1)2]I·MeOH (1) and [Zn2(µ1,3-OAc)(L2)(NCS)] (2), (where HL1 = 2-(((3-(dimethylamino)propyl)amino)methyl)-6-methoxy-phenol and H2L2 = 2,2′-[(1-Methyl-1,2-ethanediyl)bis(iminomethylene)]bis[6-ethoxyphenol]) have been synthesized and characterized by elemental and spectral analysis. Their X-ray solid state structures have been determined, revealing the existence of intramolecular Zn···O spodium bonds in both complexes due to the presence of methoxy (1) or ethoxy (2) substituents adjacent to the coordinated phenolic O-atom. These noncovalent interactions have been studied using density functional theory (DFT) calculations, the quantum theory of “atoms-in-molecules” and the noncovalent interaction plot. Moreover, a search in the Cambridge structure database (CSD) has been conducted in order to investigate the prevalence of intramolecular spodium bonds in Zn complexes. To our knowledge this is the first investigation dealing with intramolecular spodium bonds.

Selective separation behavior of graphene flakes in interaction with halide anions in the presence of an external electric field

2016 ◽  
Vol 18 (10) ◽  
pp. 7293-7299 ◽  
Author(s):  
E. Farajpour ◽  
B. Sohrabi ◽  
J. Beheshtian
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
External Electric Field ◽  
Density Functional ◽  
Selective Separation ◽  
Functional Theory ◽  
Graphene Surface ◽  
Halide Anions ◽  
Graphene Flakes ◽  
Separation Behavior

The adsorption of halide anions in the absence, and presence, of a perpendicularly external electric field on the C54H18 graphene surface has been investigated using M06-2X/6-31G(d,p) density functional theory (DFT).

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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