AUTHOR=Xin Jing-fan , Han Xiao-ru , He Fei-fei , Ding Yi-hong 

TITLE=Global Isomeric Survey of Elusive Cyclopropanetrione: Unknown but Viable Isomers

JOURNAL=Frontiers in Chemistry

VOLUME=7

YEAR=2019

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00193

DOI=10.3389/fchem.2019.00193

ISSN=2296-2646

ABSTRACT=<p>Despite the great interest in energy storage application, stable neutral C<sub>n</sub>O<sub>n</sub> (<italic>n</italic> &gt; 1) structures either in thermodynamics or kinetics have yet been largely limited due to the rather high tendency to release the very stable CO molecule. The neutral cyclopropanetrione (C<sub>3</sub>O<sub>3</sub>) cluster has long remained elusive since no isomer with sufficient kinetic stability has been found either experimentally or theoretically. In this work, we constructed the first global potential energy surface of singlet C<sub>3</sub>O<sub>3</sub> at the CCSD(T)/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ level, from which the kinetic stability of a wide range of C<sub>3</sub>O<sub>3</sub> isomers can be determined by investigating their isomerization and fragmentation pathways. Amongst, a three-membered ring structure <bold>01</bold> is the global C<sub>3</sub>O<sub>3</sub> isomer with a barrier of 10.6 kcal/mol at the sophisticated W1BD level. In particular, two carbene-type isomers <bold>02</bold> and <bold>04</bold> possess appreciable destruction barriers of 20.3 and 24.7 kcal/mol at W1BD, respectively. Thus, <bold>02</bold> and <bold>04</bold> can be useful building blocks for constructing larger high-energy density carbon-oxygen clusters. Moreover, with the carbene center, both might effectively functionalize various nano-materials while retaining the electrochemical active carbonyl and epoxyl moieties that are very desirable in alkali metal-ion batteries.</p>