Molecular Simulation Analysis of the Vibrationally Sensitized Reaction through the Hydrogen Bonding Interaction

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The energy transfer efficiency between two molecules under the Boltzmann distribution law is usually low in the liquid phase. On the contrary, if we could make the selective energy flow between the donor molecules and the accepter molecules, so that we'll be realized the high efficiency energy transfer system. We already found that the excited 2-aminoanthraquione was deactivated by the alcohol molecule through the selective hydrogen bonding interaction. By the analysis of the reaction, there are two modes of deactivation process, radiation deactivate process (in-plane mode) and radiation deactivate process (out-of-plane mode). We found the decomposition reaction of the cumenhydroperoxcide only occurs at the nonradiational process. We analyzed this process by the theoretical calculation. We used 1,2,3,4 amino 9-aminofluorenone and 2-aminoanthraquinone as the energy donor molecules, methanol, ethanol, cumenhydroperoxcide and the diols as the energy accepter molecules. We found the stable structures both the in-plane mode and the out-of-plane mode. In the case of the diols we discussed about the relation between the length of the chain and the quenching process. The evaluation of the contact molecular surface area of the hydroxyl group, we discussed about ability of the quenching. We confirmed the existence of the out-of-plane mode vibration of the carbonyl group of the aminofluorenons by the vibrational analysis calculation. We analyzed and confirmed the experimental facts by the theoretical calculations.