Molecular dynamics study of the spectroscopic properties of liquid benzene

A molecular dynamics (MD) simulation, which includes all degrees of freedom of atomic motion, has been performed to investigate several spectroscopic properties such as infrared and Raman spectra, permittivity, and refractive index of liquid benzene. Infrared and Raman spectra of liquid benzene were measured at room temperature, and these experimental results were compared with our MD simulated spectra. The simulated infrared spectra reproduced the four fundamental v ₁₁, v ₁₈, v ₁₉, and v ₂₀ bands, and the simulated Raman spectra reproduced the seven fundamental v ₁, v ₂, v ₆, v ₇ v ₈, v ₉, and v ₁₀ bands as expected from the selection rule. These simulated spectra were in good agreement with the observed ones in the frequency and relative intensity of fundamental vibrations of benzene. The v ₁₆ and v ₄ bands appeared in the simulated Raman spectra. These bands are exceptions to the selection rule, and these facts indicate that the breakdown of the symmetry of D_6h of a benzene molecule occurs in a liquid state. The simulated permittivity, and refractive index were also in good agreement with other experimental values.     

快离子导体的机械化学合成

快离子导体是二次高能电池及其他全固体电化学器件研制与开发的重要材料，常规方法由于存在原材料选择受限以及原料对容器侵蚀等技术问题，致使一些高性能快离子导体的制备受到很大限制。为此，人们将目标转移到不需加热、在室温条件下即可实现这一材料制备的机械化学合成法。本文总结了近年来利用这种方法在制备快离子导体方面取得的一些最新研究成果。     

Electronic characteristics of sandwich-type lanthanide octaethylporphyrins

The electronic behavior of sandwich-type rare earth octaethylporphyrinates Ln(oep)2 and Ln2(oep)3 (Ln=Ce, Pr and Eu) was characterized by measurements of the UV-vis or near infrared spectra and D.C. conductivity. However, the conductivity values measured at room temperature were distributed in an order of 10-7 to 10-8 S.cm-1 even after the partial oxidation of complex with the complexes with iodine and no remarkable change was observed among the complexes such as LnIV(Por2-)2 (Ln=Ce) and LnIV(Por2-)(Por.-) (Ln=Ce) or Ln2III(Por2-)3 and LnIII2(Por2-)2(Por-).