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近年来出现的飞秒激光二维红外(2DIR)光谱技术具有以飞秒时间分辨率测定凝聚相分子动态结构的潜力.时间分辨率取决于飞秒激光的脉冲宽度,分子结构信息存在于二维谱的对角峰和非对角峰中.本文较为全面地论述了2DIR的基本原理,介绍了2DIR的发展历史以及最新动态,特别是近年来2DIR在蛋白质及多肽的结构和动力学方面的代表性研究结果;并以蛋白质酰胺-Ⅰ带为例,着重探讨了一维和二维红外光谱模拟所用的振动激子模型,以及量子化学从头计算、分子动力学模拟在激子模型和光谱模拟中的应用.还简单介绍了偏振光的调控在二维红外光谱学中的用途以及存在的一些实际问题,也介绍了同位素取代,特别是碳-13取代在多肽结构的2DIR表征中的有效性,并分析了水溶液中多肽局部动态结构研究的一个实例.最后,提出了2DIR的一些基础研究方向和应用研究方向以及有待解决的一些技术问题.
The recent emergence of femtosecond laser 2DIR spectroscopy has the potential to determine the dynamic structure of condensed-phase molecules in femtosecond time-resolution. The temporal resolution depends on the pulse width of the femtosecond laser and molecular structure information resides in the two-dimensional Spectral diagonal peaks and non-diagonal peaks.In this paper, a more comprehensive discussion of the basic principles of 2DIR, introduced the development history of 2DIR and the latest developments, especially in recent years, 2DIR protein and polypeptide in the structure and dynamics of the representative In the case of the protein amide-Ⅰ band, we focused on the vibrational exciton model used in one-dimensional and two-dimensional infrared spectroscopy, as well as ab initio quantum chemistry calculations and molecular dynamics simulation in exciton models and spectroscopic simulations It also briefly introduces the application of polarization control in two-dimensional infrared spectroscopy and some practical problems. It also introduces the validity of isotope substitution, especially carbon-13 substitution in 2DIR characterization of polypeptide structure. An example of the study of the local dynamic structure of peptides in aqueous solution was analyzed.Finally, some basic research directions and applied research directions of 2DIR Solve some technical problems.