The time-dependent energy distribution of solvation dynamics is studied by molecular dynamics simulations of a Lennard-Jones mixture. We calculate the response functions of the average and the variance which correspond to the spectral peak shift and bandwidth. Our calculation shows that the variance relaxation is slower than that of the average. The result agrees qualitatively with the experimental results. Dividing the obtained response functions into subcomponents caused by each solvent, we find that the relaxation is dominated by that solvent which strongly interacts with the solute. Extracting the redistribution component from the response functions, we find that it causes the slower relaxation of the response function. Thus, we conclude that the difference of the slower relaxations between the average and variance is caused by the redistribution process.
Molecular dynamics simulations of molten DyCl 3 -NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.
Molecular dynamics simulation of molten NaCl was carried out at 1200 K with well defined potential parameters. The chemical potential of the melt was satisfactorily estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperature in question, when the number of ions in the basic cell is large enough.
Intermolecular Trapping of Vinyl Nitrene Equilibrated with Azirine.-Thermal decomposition of 3-azido-1,2-benzo-1,3-cycloheptadiene (I) gives the fused azirine (II) which reacts with dimethyl acetylenedicarboxylate (III), producing the benzocycloheptapyrrole (IV) via a vinyl nitrene. Thermal decomposition of 1-azidoindene (V) in the presence of the diester (III) leads to the formation of the fused pyrrole (VI) and the triazole (VII). The compound (VII) is obtained by 1,3-dipolar cycloaddition, whereas (VI) is formed by the same mechanism as (V). -(SAKURAI, M.; NOGUCHI, K.; ISOMURA, K.; TANAKA, R.; TANIGUCHI, H.; Heterocycles 33 (1992) 2, 519-522; Dep. Appl.
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