Wydział Chemii

Qian Cao

Sławomir Berski

Zdzisław Latajka

Markku Räsänen

Leonid Khriachtchev

2014

Physical Chemistry Chemical Physics

16

5993-6001

10.1039/c3cp55265a

Naukowa

Angielski

Artykuł

We study the reaction of atomic hydrogen with formic acid and characterize the radical products using IR spectroscopy in a Kr matrix and quantum chemical calculations. The reaction first leads to the formation of an intermediate radical trans-H2COOH, which converts to the more stable radical trans– cis-HC(OH)2 via hydrogen atom tunneling on a timescale of hours at 4.3 K. These open-shell species are observed for the first time as well as a reaction between atomic hydrogen and formic acid. The structural assignment is aided by extensive deuteration experiments and ab initio calculations at the UMP2 and UCCSD(T) levels of theory. The simplest geminal diol radical trans–cis-HC(OH)2 identified in the present work as the final product of the reaction should be very reactive, and further reaction channels are of particular interest. These reactions and species may constitute new channels for the initiation and propagation of more complex organic species in the interstellar clouds.

CC-BY

http://dx.doi.org/10.1039/c3cp55265a

https://www.rsc.org/