Density Functional Theory Investigation of the Reaction of the Chlorine Atom−Carbon Disulfide Molecular Complex with Dimethylbutane:  Implications for Tertiary Selectivity in Alkane Photochlorination Reactions

2003 ◽  
Vol 107 (10) ◽  
pp. 1551-1556 ◽  
Author(s):  
Dongqi Wang ◽  
David Lee Phillips ◽  
Wei-Hai Fang
Keyword(s):  
Density Functional Theory ◽  
Chlorine Atom ◽  
Carbon Disulfide ◽  
Molecular Complex ◽  
Density Functional ◽  
Functional Theory

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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