Structural, thermochemical, and kinetic dataset for the reactivity of pyrene, fluoranthene, aceanthrylene, and acephenanthrylene with H atoms
Description
The data collected corresponds to structural parameters, thermochemical and kinetic properties, which are presented in tables (raw data) and figures (secondary data). They can also be accessed at the Supplementary information of the original article. The data show the optimized Cartesian coordinates of reactants, intermediate species and radicals for the reactions of H atoms with pyrene, fluoranthene, aceanthrylene, and acephenanthrylene (Tables 1-5) and corresponding vibrational frequencies (Tables 6-9) obtained at the UB97D3/6-311++G(d,p) level of theory. Table 10 gathers the <S2> values, scaled zero-point energies, standard molar entropies at 298 K and rotational constants. Table 11 presents the elongation values of the r(H-H) bond length, the r(H-C) bond length, the bond angle θ(HCC) and the ratio L for the H-abstraction reaction of H atom from fluoranthene, aceanthrylene, and acephenanthrylene. Table S12 contains the calculated standard reaction enthalpies ΔrH°(T) and standard Gibbs free reaction energies ΔrG°(T) at 1500 K using the UCCSD(T)-F12a/VTZ level of theory while Table 13 gives the calculated bond dissociation energies (BDEs) of C-H bonds at 298 K for fluoranthene, aceanthrylene, and acephenanthrene. Table S14 presents the calculated rate constants (per site) with TST method and values obtained from the rate rules over the temperature range from 1300 – 2500 K for hydrogen abstraction from C16H10 isomers by H atom. The figure 1 shows the comparison of calculated rate constant with available literature data of aceanthrylene and acephenanthrylene.