RT Journal Article
T1 Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings
A1 Castiñeira Reis, Marta
A1 Martínez Núñez, Emilio
A1 Fernández Ramos, Antonio
K1 C6-membered rings
K1 Benzene
K1 Barrierless reactions
AB We present the systematic exploration of various potential energy surfaces for systems with C6H6–x (x = 0, 1, 2, or 3) empirical formula using an automatic search approach. The primary objective of this study is to identify reaction pathways that lead to the creation of benzene, o-benzyne, and other rings. These pathways initiate with a barrierless recombination reaction and involve subsequent isomerization reactions with submerged transition states until the final product is reached. The reported reaction profiles are consistent with the existing conditions in the interstellar medium if the hot complex formed can cool down through radiative relaxation. Recent studies on the deactivation of polyaromatic hydrocarbons (PAHs) support the possibility of these reactions taking place. The C6-membered rings are considered precursors of PAHs, and our focus is on identifying pathways originating from the barrierless recombination of reactive molecules known to exist in the interstellar medium, with potential implications in other environments.
PB American Association for the Advancement of Science
SN 2375-2548
YR 2024
FD 2024-11-11
LK https://hdl.handle.net/10347/38248
UL https://hdl.handle.net/10347/38248
LA eng
NO Castiñeira Reis, M., Martínez Núñez, E., Fernández Ramos, A. (2024). Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings. “Science Advances”. Vol.10 (37). http://dx.doi.org/10.1126/sciadv.adq4077
NO This work was partially supported by the Consellería de Cultura, Educación e Ordenación Universitaria (Centro singular de investigación de Galicia acreditación 2023-2027, ED431G 2023/03 and Grupo de referencia competitiva ED431C 2021/40), the European Regional Development Fund (ERDF), and the Ministerio de Ciencia Inovación through grant PID2019-107307RB-I00. M.C.R. thanks X. de Galicia for financial support through a postdoctoral grant.
DS Minerva
RD 24 abr 2026