Table 2 Optimized structural parameters of the anti and gauche conformers of the two reacting species, C₂F₄I₂ and C₂F₄I•

^aThe structural parameters were obtained through the geometry optimization process using extended multi-state complete active space second-order perturbation theory (XMS-CASPT2)⁴⁹ calculations.
^bThe structural parameters were extracted from global fitting analysis of the ps-TRXL data about the photodynamics of C₂F₄I₂ in cyclohexane after 100 ps³⁷.
^cThese variables in the previous study were not used as fitting parameters but were instead fixed to the values obtained from the DFT calculations.
Structural parameters obtained from the femtosecond TRXL study in this work (denoted as “fs-TRXL”) are compared with those derived from computations (denoted as “Theory”) and the previous picosecond TRXL study (denoted as “ps-TRXL”)³⁷. The parameters investigated include the C–I distance (r_CI), the CCI angle (θ_CCI), the plane angle between the C–I vector and FCF plane (θ_pl), and the dihedral angle (φ_dihed). These parameters were characterized for four species, with superscripts (A, G, a, g) used to distinguish between anti-C₂F₄I₂, gauche-C₂F₄I₂, anti-C₂F₄I•, and gauche-C₂F₄I•, respectively. Overall, the structural parameters determined from this fs-TRXL study closely align with the ps-TRXL results, particularly for radicals, where the deviations are observed between the DFT values and the ps-TRXL results.

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