Rate constants for the formation of the vinylidene bridge bond between naphthalene and acenaphthalene: A theoretical study
Conference
Savchenkova, AS, Semenikhin, AS, Chechet, IV et al. (2020). Rate constants for the formation of the vinylidene bridge bond between naphthalene and acenaphthalene: A theoretical study
. 3RD INTERNATIONAL WORKSHOP ON NUCLEON STRUCTURE AT LARGE BJORKEN X, 2304 10.1063/5.0033818
Savchenkova, AS, Semenikhin, AS, Chechet, IV et al. (2020). Rate constants for the formation of the vinylidene bridge bond between naphthalene and acenaphthalene: A theoretical study
. 3RD INTERNATIONAL WORKSHOP ON NUCLEON STRUCTURE AT LARGE BJORKEN X, 2304 10.1063/5.0033818
The most significant and at the same time poorly studied stage for the formation of soot is the nucleation stage, when the young soot particles are formed from the molecules of the gas phase. The most likely mechanism for the particles nucleation is the nucleation through the formation of a strong chemical bond. In our study, the formation of the vinylidene bridge bond between naphthalene and acenaphthalene molecules was considered. Geometries of the reactants, products, transition states, and reaction intermediates have been optimized at the DFT B3LYP level of theory. Further, the B3LYP optimized geometries were utilized to refine single-point energies using the combined ab initio G3(MP2,CC) method. Temperature- A nd pressure-dependent rate constants for the reactions considered were evaluated within the framework of RRKM theory in combination with the Master Equation approach (RRKM-ME). The formation of the zig-zag-free-edge product is much more profitable than the zig-zag-zig-zag product, however, due to the low rates and much faster reverse reactions, the formation of both products is unlikely. Thus, the formation of the vinylidene bridge, according to the proposed mechanism and subsequent coagulation, is very unlikely in comparison with the nucleation of medium-size PAHs.
