Theoretical study on the isomerization process of retinal in gas and aqueous phase

2018 ◽  
Vol 1146 ◽  
pp. 15-20
Author(s):  
Zhan Chen ◽  
Hongwei Chen ◽  
Di Hou ◽  
Yijie Ren ◽  
Haomiao Zhu ◽  
...  
Keyword(s):  
Aqueous Phase ◽  
Theoretical Study ◽  
Isomerization Process

Theoretical study of interactions between cysteine and perfluoropropanoic acid in gas and aqueous phase

2009 ◽  
Vol 109 (1) ◽  
pp. 119-123 ◽  
Author(s):  
Tiffani M. Holmes ◽  
Jacek Doskocz ◽  
Terrance Wright ◽  
Glake A. Hill
Keyword(s):  
Aqueous Phase ◽  
Theoretical Study

Kinetic and Theoretical Study of the Atmospheric Aqueous-Phase Reactions of OH Radicals with Methoxyphenolic Compounds

2019 ◽  
Vol 123 (36) ◽  
pp. 7828-7838 ◽  
Author(s):  
Lin He ◽  
Thomas Schaefer ◽  
Tobias Otto ◽  
Ana Kroflič ◽  
Hartmut Herrmann
Keyword(s):  
Aqueous Phase ◽  
Theoretical Study ◽  
Oh Radicals

scholarly journals A theoretical study on the formation and oxidation mechanism of hydroxyalkylsulfonate in the atmospheric aqueous phase

RSC Advances ◽  
2019 ◽  
Vol 9 (47) ◽  
pp. 27334-27340 ◽  
Author(s):  
Danna Zhang ◽  
Guochun Lv ◽  
Xiaomin Sun ◽  
Chenxi Zhang ◽  
Zhiqiang Li
Keyword(s):  
Theoretical Calculation ◽  
Aqueous Phase ◽  
Theoretical Study ◽  
Oxidation Mechanism ◽  
Organosulfur Compound

We report the formation of an important organosulfur compound HMS and its oxidation using theoretical calculation.

A theoretical study of the isomerization process in tris(2-thienyl)methyl radical

Tetrahedron ◽  
1976 ◽  
Vol 32 (8) ◽  
pp. 951-953 ◽  
Author(s):  
Fernardo Bernardi ◽  
Maurizio Guerra ◽  
Gian F. Pedulli ◽  
Kurt Mislow
Keyword(s):  
Theoretical Study ◽  
Methyl Radical ◽  
Isomerization Process

ChemInform Abstract: A THEORETICAL STUDY OF THE ISOMERIZATION PROCESS IN TRIS(2-THIENYL)METHYL RADICAL

1976 ◽  
Vol 7 (27) ◽  
pp. no-no
Author(s):  
FERNANDO BERNARDI ◽  
MAURIZIO GUERRA ◽  
GIAN F. PEDULLI ◽  
KURT MISLOW
Keyword(s):  
Theoretical Study ◽  
Methyl Radical ◽  
Isomerization Process

scholarly journals Ag2O versus Cu2O in the Catalytic Isomerization of Coordinated Diaminocarbenes to Formamidines: A Theoretical Study

Materials ◽  
2022 ◽  
Vol 15 (2) ◽  
pp. 491
Author(s):  
Juan F. Van der Maelen ◽  
Javier Ruiz
Keyword(s):  
Reaction Mechanism ◽  
Nitrogen Atom ◽  
Carbon Atom ◽  
Transition State ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Experimental Results ◽  
Similar Reaction ◽  
Isomerization Process ◽  
Catalytic Isomerization

DFT theoretical calculations for the Ag2O-induced isomerization process of diaminocarbenes to formamidines, coordinated to Mn(I), have been carried out. The reaction mechanism found involves metalation of an N-H residue of the carbene ligand by the catalyst Ag2O and the formation of a key transition state showing a μ-η2:η2 coordination of the formamidinyl ligand between manganese and silver, which allows a translocation process of Mn(I) and silver(I) ions between the carbene carbon atom and the nitrogen atom, before the formation of the formamidine ligand is completed. Calculations carried out using Cu2O as a catalyst instead of Ag2O show a similar reaction mechanism that is thermodynamically possible, but highly unfavorable kinetically and very unlikely to be observed, which fully agrees with experimental results.

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