Influence of Solvent-Solute Interactions on Molecular Dynamics

溶剂-溶质相互作用对分子动力学的影响

• 批准号: 9320228
• 负责人: Graham Fleming
• 金额: $ 81.58万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-03-01 至 1998-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9320228&HistoricalAwards=false
• 关键词: Influence; Solvent; Solute; Interactions; Molecular

In this project in the Physical Chemistry Program of the Chemistry Division, Graham Fleming of the University of Chicago will examine chemical dynamics in condensed phases on a femtosecond time scale. Ultrafast spectroscopy and non-linear spectroscopic techniques will be used to probe the molecular dynamics in solution which are usually masked by the featureless nature of liquid-phase electronic spectra. Ultrashort pulses will be combined with pulse sequences to study the full range of time scales present in the experimental system and its solvent. Structures to be studied include biological systems with a photosynthetic reaction center. Various chemical phenomena such as electron transfer will be rationalized and predicted using spectral densities. The cage effect on the dissociation of iodine will be observed to determine the mechanism of solvent-induced curve crossing. This research will attempt to find examine several issues. One involves the effect of solvent molecules in liquid solutions on reactions in an attempt to determine, for example, under what conditions the solvents form cages around reactive species and keep them close enough for reaction to occur. Do these solvent molecules modify the reactive condition of these reagent molecules? How are proteins affected in the water solutions which are characteristic of living systems? These experiments will also examine some aspects of the mechanism of photosynthesis in order to gain a fuller understanding of this important life process.

在这个项目中的物理化学计划的化学 芝加哥大学的格雷厄姆·弗莱明将研究 飞秒时间尺度上凝聚相的化学动力学。 超快光谱和非线性光谱技术将是 用于探测通常被掩盖的溶液中的分子动力学 液相电子光谱的无特征性。 超短 脉冲将与脉冲序列相结合，以研究 时间尺度存在于实验系统及其溶剂中。 要研究的结构包括具有光合作用的生物系统， 反应中心各种化学现象，如电子转移 将合理化，并预测使用频谱密度。 笼子 将观察对碘解离的影响，以确定 溶剂诱导曲线交叉的机理。 本研究将试图发现和探讨几个问题。 一个涉及 研究了溶液中溶剂分子对反应的影响， 试图确定，例如，在什么条件下，溶剂 在活性物质周围形成笼子， 反应发生。 这些溶剂分子是否改变了 这些试剂分子的状态 蛋白质是如何影响 水溶液是生命系统的特征吗？ 这些 实验还将研究的机制的某些方面， 光合作用，以便更全面地了解这一重要的 生命过程