Theoretical Study of Formic Acid−Sulfur Dioxide Dimers

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.

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Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects

Journal of the American Chemical Society ◽

10.1021/ja043697n ◽

2005 ◽

Vol 127 (11) ◽

pp. 4021-4032 ◽

Cited By ~ 137

Author(s):

Yu-ya Ohnishi ◽

Tadashi Matsunaga ◽

Yoshihide Nakao ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Carbon Dioxide ◽

Formic Acid ◽

Theoretical Study ◽

Solvation Effects ◽

Ligand Effects ◽

Hydrogenation Of Carbon Dioxide

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Theoretical study for a complex of 1,2,5-thiadiazole with formic acid

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.08.002 ◽

2008 ◽

Vol 868 (1-3) ◽

pp. 1-5 ◽

Cited By ~ 1

Author(s):

Masaaki Tomura

Keyword(s):

Formic Acid ◽

Theoretical Study

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

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.08.022 ◽

2017 ◽

Vol 42 (39) ◽

pp. 24726-24736 ◽

Cited By ~ 8

Author(s):

Xinbao Li ◽

Yingying Zhu ◽

Geng Chen ◽

Guohua Yang ◽

Zan Wu ◽

...

Keyword(s):

Formic Acid ◽

Solvent Effects ◽

Theoretical Study

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

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08538a ◽

2018 ◽

Vol 20 (16) ◽

pp. 10806-10814 ◽

Cited By ~ 13

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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Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

Physical Chemistry Chemical Physics ◽

10.1039/c8cp03146k ◽

2018 ◽

Vol 20 (39) ◽

pp. 25179-25185 ◽

Cited By ~ 6

Author(s):

Worawaran Thongnuam ◽

Thana Maihom ◽

Saowapak Choomwattana ◽

Yuwanda Injongkol ◽

Bundet Boekfa ◽

...

Keyword(s):

Carbon Dioxide ◽

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Theoretical Study ◽

Co2 Hydrogenation ◽

Functional Theory ◽

Acid Zeolites ◽

Acidic Zeolites ◽

Hydrogenation Of Carbon Dioxide

The hydrogenation of carbon dioxide (CO2) to formic acid over Lewis acidic zeolites as catalyst has been investigated by means of density functional theory (DFT) with the M06-L functional.

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