Isomerization of trans-stilbene: Theory for pressure dependence of the rate

Experimental evidence of laser cooling of room temperature trans-stilbene upon excitation to the S1 state

“…Nor does their theory explain why already at a pressure of 3 atm, the measured decay rate is larger than the measured initial decay rate of the isolated molecule as measured by Balk and Fleming. 6 In contrast, Gershinsky and Pollak, 13 using molecular dynamics simulations, found excellent agreement with experiment, provided that initially the molecule was cooled to 200 K.…”

“…Simulations of the reaction in the gas phase, in the presence of ethane and methane buffer gas, also did not show any indication of change in the effective barrier height. 13 Experiments on jet cooled clusters of stilbene and hexane by Heikal et al 14 showed that cluster formation lowered the fluorescence decay rate, again indicating that clustering by relatively inert molecules does not lower the barrier height to reaction. Simulations of the same cluster systems 15 also showed no indication of a systematic lowering of the barrier height due to clustering.…”

Restriction of crossing conical intersections: the intrinsic mechanism of aggregation-induced emission

“…Herein, three molecules with the DPE segment, triphenylethylene, cis-stilbene, and trans-stilbene, are chosen to explore their AIE mechanism using ultrafast UV/IR spectroscopy and simulations. Among the choices, trans-stilbene and cis-stilbene are typical molecules for studying photochemical processes experimentally and theoretically, [57][58][59][60][61][62][63][64][65][66][67][68][69][70][71][72][73] and triphenylethylene and its derivatives have also attracted attention because of their photochemical properties in recent years. [74][75][76][77][78][79][80] The molecular structures and photophysical properties in the solution and those in the solid state are shown in Fig.…”

The Entropic Origin of Solvent Effects on the Single Bond cZt-tZt Isomerization Rate Constant of 1,3,5-cis-Hexatriene in Alkane and Alcohol Solvents: A Molecular Dynamics Study

“…Molecular dynamics (MD) simulations provide a useful way of shedding light on such questions. − For example, the photoisomerization reaction of trans -stilbene and the photochemical reactions leading to vitamin D synthesis are multistep reactions that are in many respects related to the photoinduced ring-opening reaction of CHD. In both of these systems, MD simulations have been used for modeling and understanding the molecular level details behind the experimentally observed results. − …”