scholarly journals Complexation and Separation of Trivalent Actinides and Lanthanides by a Novel DGA Derived from Macrocyclic Crown Ether: Synthesis, Extraction, and Spectroscopic and Density Functional Theory Studies

ACS Omega ◽  
2021 ◽  
Vol 6 (3) ◽  
pp. 2156-2166
Author(s):  
Yu Fan ◽  
Youzhen Li ◽  
Xi Shu ◽  
Rulei Wu ◽  
Shanyong Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crown Ether ◽  
Density Functional ◽  
Functional Theory ◽  
Trivalent Actinides ◽  
Ether Synthesis

Genetic algorithm density functional theory study of crown ether–dibenzylammonium [2]pseudorotaxanes

2011 ◽  
Vol 966 (1-3) ◽  
pp. 186-193 ◽  
Author(s):  
Marco Klipfel ◽  
Céline Réthoré ◽  
Thierry Muller ◽  
Stefan Bräse ◽  
Wim Klopper
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Crown Ether ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Syntheses, Structural Studies, and Copper Iodide Complexes of Macrocycles Derived from Williamson Ether Syntheses Involving 2,9-Bis(4-hydroxyphenyl)-1,10-phenanthroline, α,ω-Dibromides, and Resorcinol or 2,7-Dihydroxynaphthalene

2017 ◽  
Vol 70 (4) ◽  
pp. 373 ◽  
Author(s):  
Zuzana Baranová ◽  
Hashem Amini ◽  
Madhav Neupane ◽  
Sydney C. Garrett ◽  
Andreas Ehnbom ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Terminal Alkynes ◽  
Structural Studies ◽  
Copper Iodide ◽  
Functional Theory ◽  
Nitrogen Donor ◽  
Void Volumes ◽  
Ether Synthesis

1,3-Bis(6-bromohexyloxy)benzene, 2,7-bis(6-bromohexyloxy)naphthalene, 1,3-bis(4-bromomethylbenzyloxy)benzene, and 1,3-bis(3-bromomethylbenzyloxy)benzene were prepared via Williamson ether synthesis using resorcinol or 2,7-dihydroxynaphthalene and 1,6-dibromohexane, 1,4-bis(bromomethyl)benzene, or 1,3-bis(bromomethyl)benzene (21–47 % yield). These dibromides were condensed with 2,9-bis(4-hydroxyphenyl)-1,10-phenanthroline in the presence of K2CO3 to give the corresponding 31- to 35-membered macrocycles (3a–d, 22–63 % yield). When 3a–d were treated with CuI, mononuclear 1 : 1 complexes formed, in which the CuI chelates to the nitrogen donor atoms of the phenanthroline moiety (4a–d, 40–80 % yield). The crystal structures of 3a–c and 4a–c were determined and analyzed using density functional theory calculations and in the context of rotaxanes that could be formed by treatment of 4a–d with terminal alkynes (e.g. macrocycle dimensions, void volumes). The copper and iodide atoms in 4a–c significantly protrude from the least-squares plane of the phenanthroline moiety (0.46–0.63 Å and 1.65–2.07 Å).

Theoretical study on supramolecular chemistry of alkali-metal cations with crown ether derivatized thiophenes

2014 ◽  
Vol 13 (04) ◽  
pp. 1450029 ◽  
Author(s):  
Qin Wang ◽  
Mi Li ◽  
Xue-Ye Wang ◽  
Ling Li
Keyword(s):  
Density Functional Theory ◽  
Crown Ether ◽  
Alkali Metal ◽  
Density Functional ◽  
Driving Forces ◽  
Lone Pair ◽  
Metal Cations ◽  
Theoretical Research ◽  
Alkali Metal Cations ◽  
Functional Theory

This paper describes systemically a theoretical research on the interaction of alkali-metal cations ( Li +, Na +, K + and Rb +) with five different crown ether derivatized thiophenes using density functional theory (DFT). The fully optimized geometries have been performed with real frequencies which indicate the minima states. The optimized structures and electronic properties, such as HOMO and LUMO energies, bandgaps of the free ligands L (L1-L5), the complexes L/M+ ( Li +, Na +, K + and Rb +) have been performed at B3LYP/6-31+G(d,p) and Lanl2DZ level. Natural bond orbital (NBO) and frequency analysis are discussed on the basis of the optimized geometric structures. The main driving forces of the coordination in host–guest molecules are investigated, the electron-donating O offers lone pair electrons to the contacting LP* (1-center valence antibond lone pair) of alkali-metal cations. In addition, the transition energies are calculated by the time-dependent density functional theory (TD-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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