A comprehensive density functional theory study of the key role of fluorination and dual hydrogen bonding in the activation of the epoxide/CO2 coupling by fluorinated alcohols

RSC Advances ◽  
2016 ◽  
Vol 6 (43) ◽  
pp. 36327-36335 ◽  
Author(s):  
M. Alves ◽  
R. Mereau ◽  
B. Grignard ◽  
C. Detrembleur ◽  
C. Jerome ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Catalytic Activity ◽  
Density Functional ◽  
Ammonium Bromide ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Fluorinated Alcohols ◽  
Fluorinated Alcohol

DFT calculations allow understanding the key role of fluorination and dual hydrogen bonding responsible for the remarkable catalytic activity of the fluorinated alcohol/ammonium bromide bicomponent organocatalysts for the epoxide/CO2 coupling.

Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

2018 ◽  
Vol 32 (7) ◽  
pp. 7734-7744 ◽  
Author(s):  
Tong Zhao ◽  
Wenli Song ◽  
Chuigang Fan ◽  
Songgeng Li ◽  
Peter Glarborg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Bond ◽  
Density Functional Theory Study ◽  
Functional Theory

The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

2018 ◽  
Vol 428 ◽  
pp. 541-548 ◽  
Author(s):  
Jiang-Tao Liu ◽  
Ming-Fei Wang ◽  
Zhi-Hua Gao ◽  
Zhi-Jun Zuo ◽  
Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document