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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Polarization-angle-scanning two-dimensional spectroscopy: Application to dipeptide structure determination
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Polarization-angle-scanning two-dimensional spectroscopy: Application to dipeptide structure determination

机译：偏振角扫描二维光谱：在二肽结构测定中的应用

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摘要

Coherent two-dimensional optical spectroscopy based on a heterodyne-detected stimulated photon echo measurement technique requires four ultrashort pulses whose pulse-to-pulse delay times, wavevectors, and frequencies are experimentally controllable variables. In addition, the polarization directions of the four radiations can also be arbitrarily adjusted. We show that the polarization-angle-scanning two-dimensional spectroscopy can be of effective use to selectively suppress either all the diagonal peaks or a cross-peak in a given two-dimensional spectrum. Theoretical relationships between the transition dipole vectors of a given pair of coupled modes or quantum transitions and the polarization angle configuration making the corresponding cross-peak vanish are established. Here, to shed light into the underlying principles of the polarization-angle-scanning two-dimensional spectroscopy, we considered the amide I vibrations of various isotope-labeled dipeptide conformers and show that one can selectively suppress a cross-peak by properly controlling the polarization angle of a chosen beam among them. Once the relative directions of the amide I transition dipole vectors are determined using the polarization-angle-scanning technique theoretically proposed here, they can serve as a set of constraints for determining structures of model peptides. The present work demonstrates that the polarization-controlled two-dimensional vibrational or electronic spectroscopy can provide invaluable information on intricate details of molecular structures.
机译：基于外差检测的受激光子回波测量技术的相干二维光谱学需要四个超短脉冲，其脉冲间延迟时间，波矢和频率是实验可控制的变量。另外，还可以任意调节四个辐射的偏振方向。我们表明，偏振角扫描二维光谱可以有效地用于有选择地抑制给定二维光谱中的所有对角峰或交叉峰。在给定的一对耦合模式或量子跃迁的跃迁偶极矢量与使相应的跨峰消失的极化角构型之间建立了理论关系。在这里，为了阐明偏振角扫描二维光谱学的基本原理，我们考虑了各种同位素标记的二肽构象异构体的酰胺I振动，并表明可以通过适当控制偏振来选择性抑制交叉峰。其中选定光束的角度。一旦使用此处理论上提出的极化角扫描技术确定了酰胺I跃迁偶极子向量的相对方向，它们就可以作为确定模型肽结构的一组约束条件。本工作表明，偏振控制的二维振动或电子光谱学可以提供有关分子结构的复杂细节的宝贵信息。

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