Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States.
J Phys Chem A. 2023 Mar 30;127(12):2795-2804. doi: 10.1021/acs.jpca.3c00735. Epub 2023 Mar 15.
Tunable laser photodissociation spectroscopy measurements and photofragment imaging experiments are employed to investigate the dissociation energy of the Fe(benzene) ion-molecule complex. Additional spectroscopy measurements determine the dissociation energy of Fe(benzene). The dissociation energies for Fe(benzene) determined from the threshold for the appearance of the Fe fragment (48.4 ± 0.2 kcal/mol) and photofragment imaging (≤49.3 ± 3.2 kcal/mol) agree nicely with each other and with the value determined previously by collision-induced dissociation (49.5 ± 2.9 kcal/mol), but they are lower than the values produced by computational chemistry at the density functional theory level using different functionals recommended for transition-metal chemistry. The threshold measurement for Fe(benzene) (43.0 ± 0.2 kcal/mol) likewise agrees with the value (44.7 ± 3.8 kcal/mol) from previous collision-induced dissociation measurements.
采用可调谐激光光解光谱测量和光碎片成像实验研究了 Fe（苯）离子-分子配合物的离解能。附加的光谱测量确定了 Fe（苯）的离解能。从 Fe 碎片出现的阈值（48.4±0.2kcal/mol）和光碎片成像（≤49.3±3.2kcal/mol）确定的 Fe（苯）的离解能彼此非常吻合，与先前通过碰撞诱导解离（49.5±2.9kcal/mol）确定的值吻合，但低于使用不同功能推荐的过渡金属化学密度泛函理论计算化学产生的值。Fe（苯）的阈值测量（43.0±0.2kcal/mol）也与先前碰撞诱导解离测量的值（44.7±3.8kcal/mol）一致。
