I found the field of Chemistry; Physics very interesting. Saw the article Reliable Predictions of Benzophenone Singlet-Triplet Transition Rates: A Second-Order Cumulant Approach published in 2021.0. Safety of Benzophenone, Reprint Addresses Velardo, A (corresponding author), Univ Salerno, Dipartimento Chim & Biol Adolfo Zambelli, I-84084 Fisciano, SA, Italy.; Velardo, A (corresponding author), Univ Torino, Dept Chem, I-10125 Turin, Italy.. The CAS is 119-61-9. Through research, I have a further understanding and discovery of Benzophenone
Fermi golden rule and second-order cumulant expansion of the time-dependent density matrix have been used to compute from first principles the rate of intersystem crossing in benzophenone, using minimum-energy geometries and normal modes of vibrations computed at the TDDFT/CAM-B3LYP level. Both approaches yield reliable values of the S-1 decay rate, the latter being almost in quantitative agreement with the results of time-dependent spectroscopic measurements (0.154 ps(-1) observed vs 0.25 ps(-1) predicted). The Fermi golden rule slightly overestimates the decay rate of S-1 state (k(d) = 0.45 ps(-1)) but provides better insights into the chemico-physical parameters, which govern the transition from a thermally equilibrated population of S-1, showing that the indirect mechanism is much faster than the direct one because of the vanishingly small Franck-Condon weighted density of states at Delta E of transition.
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Reference:
Thiomorpholine – Wikipedia,
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