DFT Study of the Isomerization of Hexyl Species Involved in the Acid-Catalyzed Conversion of 2-Methyl-Pentene-2

1999 ◽  
Vol 181 (1) ◽  
pp. 124-144 ◽  
Author(s):  
M.A. Natal-Santiago ◽  
R. Alcalá ◽  
J.A. Dumesic
Keyword(s):  
Dft Study ◽  
Acid Catalyzed

Chiral Brønsted acid-catalyzed hydrophosphonylation of imines—DFT study on the effect of substituents of phosphoric acid

Tetrahedron ◽  
2009 ◽  
Vol 65 (26) ◽  
pp. 4950-4956 ◽  
Author(s):  
Takahiko Akiyama ◽  
Hisashi Morita ◽  
Prabhakar Bachu ◽  
Keiji Mori ◽  
Masahiro Yamanaka ◽  
...  
Keyword(s):  
Phosphoric Acid ◽  
Dft Study ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Effect Of Substituents ◽  
Brönsted Acid ◽  
Acid Catalyzed ◽  
Chiral Bronsted Acid

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

Mechanistic insight into the acid-catalyzed isomerization of biomass-derived polysubstituted pyrrolidines: an experimental and DFT study

2017 ◽  
Vol 15 (2) ◽  
pp. 426-434 ◽  
Author(s):  
Gabriela G. Gerosa ◽  
Nicolás Grimblat ◽  
Rolando A. Spanevello ◽  
Alejandra G. Suárez ◽  
Ariel M. Sarotti
Keyword(s):  
Dft Study ◽  
Computational Studies ◽  
Mechanistic Insight ◽  
Acid Catalyzed ◽  
Insight Into

The mechanism of the acid-catalyzed isomerization of polysubstituted pyrrolidines was unravelled by a combination of experimental, spectroscopic and computational studies.

scholarly journals Acid-Catalyzed Z-E Isomerization of γ-Alkylidenebutenolides: An Experimental and DFT Study

2020 ◽  
Author(s):  
Jodieh Varejão ◽  
Luiz Barbosa ◽  
Eduardo Varejão ◽  
Aline Souza ◽  
Mateus Lage ◽  
...  
Keyword(s):  
Dft Study ◽  
Acid Catalyzed

scholarly journals Comparative DFT study of metal-free Lewis acid-catalyzed C–H and N–H silylation of (hetero)arenes: mechanistic studies and expansion of catalyst and substrate scope

RSC Advances ◽  
2019 ◽  
Vol 9 (64) ◽  
pp. 37675-37685
Author(s):  
Pan Du ◽  
Jiyang Zhao
Keyword(s):  
Lewis Acid ◽  
Dft Study ◽  
Mechanistic Studies ◽  
Metal Free ◽  
Acid Catalyzed

We investigated the mechanism of the dehydrosilylation of (hetero)arenes and extended the scope of the silylation catalysts and substrates.

scholarly journals DFT study of gas phase acid-catalyzed ethanolysis of butyric acid triglyceride

Fuel ◽  
2012 ◽  
Vol 94 ◽  
pp. 473-479 ◽  
Author(s):  
Laíze Zaramello ◽  
Carlos Alberto Kuhnen ◽  
Evandro L. Dall’Oglio ◽  
Paulo T. de Sousa
Keyword(s):  
Gas Phase ◽  
Butyric Acid ◽  
Dft Study ◽  
Acid Catalyzed
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