Computational studies on ground and excited state charge transfer properties of peptidomimetics,Faraday Discussions

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Computational studies on ground and excited state charge transfer properties of peptidomimetics
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-01-23 , DOI: 10.1039/c7fd00183e
Sherin Joy _{1,

2,

3,

4,

5} , Vommina V Sureshbabu _{1,

2,

3,

4,

5} , Ganga Periyasamy _{1,

2,

3,

4,

5}

Affiliation

Chemical modifications at various peptide positions result in peptidomimetics with unique physical and chemical properties that can be used for a range of applications. Among many peptidomimetics, ureidopeptides are interesting due to their ability to act as donor–bridge–acceptor systems through which charge transfer occurs in one direction and can be triggered by an electrochemical pulse without perturbing the nuclear position. In this regard, some UP mimetics with different chromophoric units are studied in this work to understand their role using DFT based methods. Computational results and natural charge analysis provide evidence for the extensive contribution of the substituents to the excitation and hole migration dynamics. Further, the results show that the UP backbone preserves its uni-directional charge transfer phenomenon from the ureido to carboxylate terminal irrespective of the terminal groups and position. However, the substituent affects the excitation energies and the time scales of the hole migration. Among the substituents studied here, fluorine migrates to the hole within a shorter time scale while phenyl groups take longer.

中文翻译：

拟肽的基态和激发态电荷转移性质的计算研究

在各种肽位置上进行化学修饰，可得到具有独特物理和化学性质的拟肽，可用于多种应用。在许多拟肽类药物中，尿苷肽很有趣，因为它们具有充当供体-桥-受体系统的能力，电荷系统通过该系统在一个方向上发生电荷转移，并且可以被电化学脉冲触发而不会干扰核位置。在这方面，在这项工作中研究了具有不同发色单元的一些UP模拟物，以了解它们基于DFT的方法的作用。计算结果和自然电荷分析为取代基对激发和空穴迁移动力学的广泛贡献提供了证据。进一步，结果表明，UP骨架保留了从脲基到羧酸酯端的单向电荷转移现象，而与端基和位置无关。但是，取代基会影响激发能和空穴迁移的时标。在本文研究的取代基中，氟在较短的时间内迁移到空穴中，而苯基的迁移时间更长。

更新日期：2018-04-17

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