Mechanism of $\mathrm{E}$-bridge formation by various $\mathrm{PAH}$ molecules: A theoretical study

Savchenkova, Anna S.; Semenikhin, Alexander S.; Chechet, Ivan V.; Matveev, Sergey G.; Frenklach, Michael; Morozov, Alexander N.; Mebel, Alexander M.

doi:10.1016/j.cplett.2022.139637

DOE OSTI · 1977052

Mechanism of $\mathrm{E}$-bridge formation by various $\mathrm{PAH}$ molecules: A theoretical study

Savchenkova, Anna S.·Semenikhin, Alexander S.·Chechet, Ivan V.·Matveev, Sergey G.·Frenklach, Michael·Morozov, Alexander N.·Mebel, Alexander M.

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Abstract

Potential energy surfaces (PES) for dimerization of acepyrene-pyrene, aceanthracene-anthracene, and acenaphthalene-naphthalene were computed by the G3(MP2,CC) and ONIOM2(G3(MP2,CC):B3LYP/6-31G(d)) methods. Close agreement of relative energies of corresponding species along reaction paths for different reactions was found suggesting that the PES for E-bridge formation depends weakly on the number of rings in the interacting monomers. Our results indicate that the reaction rate is controlled by the dynamics of the initial collision, which may depend on the monomer size. The ONIOM approach is proposed as an accurate tool for calculations of PES in large PAH systems being more reliable than various DFT methods.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ONIOM method dimerization mechanism e-bridge formation polycyclic aromatic hydrocarbons potential energy surface

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Savchenkova, Anna S., Semenikhin, Alexander S., Chechet, Ivan V., Matveev, Sergey G., Frenklach, Michael, Morozov, Alexander N., Mebel, Alexander M.. 2022-04-18. Mechanism of $\mathrm{E}$-bridge formation by various $\mathrm{PAH}$ molecules: A theoretical study. https://doi.org/10.1016/j.cplett.2022.139637

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