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Polyaromatic hydrocarbons with an imperfect aromatic system as catalysts of interstellar H2 formation
Published in Molecular Physics, 2023
Dávid P. Jelenfi, Anita Schneiker, Attila Tajti, Gábor Magyarfalvi, György Tarczay
Cycloheptatriene has a planar and a boat form [55]. According to former theoretical studies [55] and experiments [56,57] the boat form has lower energy. Therefore, in this work we investigated the reactions of the boat form only. H atoms can react with the boat form via two different paths. We refer to the upper path when a H atom approaches the ring from the side where the sp C atom sticks out from the plane. Contrastingly, if the H atom approaches the ring from the opposite direction, we will refer to it as the lower path.