Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

2017 ◽  
Vol 42 (39) ◽  
pp. 24726-24736 ◽  
Author(s):  
Xinbao Li ◽  
Yingying Zhu ◽  
Geng Chen ◽  
Guohua Yang ◽  
Zan Wu ◽  
...  
Keyword(s):  
Formic Acid ◽  
Solvent Effects ◽  
Theoretical Study

Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

2021 ◽  
Vol 5 (7) ◽  
Author(s):  
Septia Eka Marsha Putra ◽  
Fahdzi Muttaqien ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Akitoshi Shiotari ◽  
...  
Keyword(s):  
Formic Acid ◽  
Theoretical Study

scholarly journals Prebiotic Route to Thymine from Formamide—A Combined Experimental–Theoretical Study

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2248
Author(s):  
Lukáš Petera ◽  
Klaudia Mrazikova ◽  
Lukas Nejdl ◽  
Kristyna Zemankova ◽  
Marketa Vaculovicova ◽  
...  
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Prebiotic Chemistry ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Hydrolysis Product ◽  
Current Paper ◽  
Reaction Conditions ◽  
Chemical Modeling ◽  
Chemistry Research

Synthesis of RNA nucleobases from formamide is one of the recurring topics of prebiotic chemistry research. Earlier reports suggest that thymine, the substitute for uracil in DNA, may also be synthesized from formamide in the presence of catalysts enabling conversion of formamide to formaldehyde. In the current paper, we show that to a lesser extent conversion of uracil to thymine may occur even in the absence of catalysts. This is enabled by the presence of formic acid in the reaction mixture that forms as the hydrolysis product of formamide. Under the reaction conditions of our study, the disproportionation of formic acid may produce formaldehyde that hydroxymethylates uracil in the first step of the conversion process. The experiments are supplemented by quantum chemical modeling of the reaction pathway, supporting the plausibility of the mechanism suggested by Saladino and coworkers.

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N 5 ) 2 : A theoretical study

2019 ◽  
Vol 67 (2) ◽  
pp. 235-241 ◽  
Author(s):  
Zhiyuan Ding ◽  
Pin Gao ◽  
Ming Lu ◽  
Guixiang Wang ◽  
Xuedong Gong
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Structure And Bonding

scholarly journals Theoretical kinetic study of the formic acid catalyzed Criegee intermediate isomerization: multistructural anharmonicity and atmospheric implications

2018 ◽  
Vol 20 (16) ◽  
pp. 10806-10814 ◽  
Author(s):  
M. Monge-Palacios ◽  
Matti P. Rissanen ◽  
Zhandong Wang ◽  
S. Mani Sarathy
Keyword(s):  
Carbon Atom ◽  
Formic Acid ◽  
Kinetic Study ◽  
Theoretical Study ◽  
Isomerization Reaction ◽  
Hydrogen Shift ◽  
Acid Catalyzed ◽  
Double Hydrogen

We performed a theoretical study on the double hydrogen shift isomerization reaction of a six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to produce vinylhydroperoxide (VHP), C6-CI + HCOOH → VHP + HCOOH.

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