A Study of the Mechanism of the Reaction between Ozone and the Chlorine Atom Using Density Functional Theory

2001 ◽  
Vol 105 (16) ◽  
pp. 4065-4070 ◽  
Author(s):  
James Tyrrell ◽  
Tapas Kar ◽  
Libero J. Bartolotti
Keyword(s):  
Density Functional Theory ◽  
Chlorine Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Mechanism Of The Reaction

Synthesis of novel N-functionalized 4-aryl-tetrahydrobiquinoline-2,5-(1H,3H)-diones via one-pot three-component reaction: a joint experimental and computational study

2018 ◽  
Vol 96 (12) ◽  
pp. 1071-1078
Author(s):  
Vahideh Zadsirjan ◽  
Sayyed Jalil Mahdizadeh ◽  
Majid M. Heravi ◽  
Masumeh Heydari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Reaction Pathway ◽  
Deep Insight ◽  
One Pot ◽  
Functional Theory ◽  
Three Component Reaction ◽  
High Yields ◽  
Mechanism Of The Reaction

A novel series of N-functionalized 4-aryl-tetrahydrobiquinoline-2,5-(1H,3H)-diones were synthesized in high yields by a one-pot three-component reaction involving 2-chloroquinoline-3-carbaldehydes, Meldrum’s acid, and enaminones (dimedone-based enaminones) in the presence of K2CO3 in CH3CN under reflux condition. To gain a deep insight on the mechanism of the reaction, an extensive series of quantum mechanics calculations in the framework of density functional theory (DFT) were carried out for supporting the suggested reaction pathway.

scholarly journals Cephalexin Degradation Initiated by OH Radicals: Theoretical Prediction of the Mechanisms and the Toxicity of Byproducts

2021 ◽  
Author(s):  
R. Masmoudi ◽  
S. Khettaf ◽  
A. Soltani ◽  
A. Dibi ◽  
L. Messaadia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Prediction ◽  
Hydroxyl Radical ◽  
Density Functional ◽  
Aquatic Organisms ◽  
Addition Reactions ◽  
Oh Radicals ◽  
Functional Theory ◽  
Radical Attack ◽  
Mechanism Of The Reaction

Abstract In this work, density functional theory is used to study the local reactivity of cephalexin (CLX) to radical attack and explain the mechanism of the reaction between CLX and hydroxyl radical attack leading to degradation byproducts. The reaction between •OH and CLX is supposed to lead to either an addition of a hydroxyl radical or an abstraction of a hydrogen. The results showed that the affinity of cephalexin for addition reactions increases as it passes from the gas to the aqueous phase and decreases as it passes from the neutral to the ionized form. Thermodynamic data confirmed that OH addition radicals (Radd) are thermodynamically favored over H abstraction radicals (Rabs). The ecotoxicity assessments of CLX and its byproducts are estimated from the acute toxicities toward green algae, Daphnia and fish. The formation of byproducts is safe for aquatic organisms, and only one byproduct is harmful to Daphnia.

MClx (M = Hg, Au, Ru; x = 2, 3) catalyzed hydrochlorination of acetylene — A density functional theory study

2013 ◽  
Vol 91 (2) ◽  
pp. 120-125 ◽  
Author(s):  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Yan Su ◽  
Shanzheng Zhang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Chlorine Atom ◽  
Density Functional ◽  
Activation Barrier ◽  
Stable Complex ◽  
Atom Transfer ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Complex Species

Density functional theory (DFT) calculations were used to study the mechanism for the hydrochlorination of acetylene catalyzed by MClx (M = Hg, Au, Ru; x = 2, 3). For the three catalysts, the reaction occurs via a one-shift chlorine atom transfer, which avoids the formation of highly stable complex species. The adsorbed HCl acts as a chlorine donor, while the C2H2 favors the chlorine abstraction. The calculated real activation barrier decreases in the order: HgCl2 > AuCl3 > RuCl3, which suggests that the RuCl3 would be a good candidate catalyst for the hydrochlorination of acetylene.

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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