Canonical Watson-Crick base pairs and four representative mismatched base pairs have been studied by quantum chemical computations. Detailed anharmonic vibrational analysis was carried out to reveal some vibrational signatures characteristic of structural aspects of the base monomers and dimers, which were well manifested in simulated 1D IR and 2D IR spectra. The degree of delocalization of the selected normal modes, represented by the potential energy distribution, was found to vary sig-nificantly from isolated bases to H-bonded dimers, and was accompanied by changes in anharmonicities of these modes. Examples are given for the generally accepted carbonyl stretching mode of base pairs appearing in the 6-m wavelength region of IR spectra.
评述了近3年来在石墨烯(graphene)制备化学、石墨烯化学改性、石墨烯表面化学和催化等方面取得的重要进展.阐述了通过化学方法实现非支撑(freestan ding)或准非支撑(quasifree-standing)石墨烯结构的可控和规模制备;通过表面反应对石墨烯进行掺杂和官能化,制备了石墨烷、石墨烯氧化物等具有特殊结构和性质的石墨烯相关化合物;这些石墨烯及石墨烯相关材料(graphene and related materials)在催化、储氢等领域展现出非常重要的应用前景.
