Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C₆-membered rings.

ABSTRACT: We present the systematic exploration of various potential energy surfaces for systems with C₆H_6-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

SUBMITTER: Castineira Reis M 

PROVIDER: S-EPMC11389753 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature