RUI: Spectroscopic and Computational Studies of Alpha, Beta-Unsaturated Carbonyl Compounds in Triplet Excited States

RUI:三重激发态α、β-不饱和羰基化合物的光谱和计算研究

基本信息

  • 批准号:
    1362897
  • 负责人:
  • 金额:
    $ 22.87万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2014
  • 资助国家:
    美国
  • 起止时间:
    2014-08-01 至 2019-07-31
  • 项目状态:
    已结题

项目摘要

Professor Stephen Drucker, Department of Chemistry at the University of Wisconsin - Eau Claire is funded by the Chemical Structure, Dynamics and Mechanisms A (CSDM-A) program for "Spectroscopic and Computational Studies of Alpha, Beta-Unsaturated Carbonyl Compounds in Triplet Excited States." Triplet states (species having two unpaired electrons) play a central role in many reactions that occur in the presence of light. Prof. Drucker and his group are investigating the nature of the triplet states of a series of organic molecules and aree exploring the differences between the triplet states and their singlet (the species that has no unpaired electrons) counterparts. These studies give fundamental insights into light induced chemical reactions. In addition, the experiments provide benchmark spectroscopic information for testing or refining computational treatments of chemical species. In this project, undergraduate group members will conduct in-depth research. Such opportunities add substantial value to the undergraduate education program, and can also foster rich opportunities for advanced study. Ongoing collaborations with investigators at Purdue will enable Prof. Drucker's undergraduates to participate in a range of activities. In turn, graduate students in the collaborating research group will be able to explore faculty careers at undergraduate institutions as they interact with Prof. Drucker and his students from UW-Eau Claire.The cavity ringdown (CRD) spectra of acrolein and isotopically substituted derivatives under the cooling conditions of a free-jet expansion, using a slit nozzle source are being recorded. These experiments afford high-precision inertial constants that will be used to determine a substitution structure for the T1 state. Experimental geometrical parameters will be compared with predictions of equilibrium geometry from high-level calculations. In a second component of the project, CRD at room temperature or in a planar free-jet expansion is used to characterize the lowest triplet states of monocyclic alpha,beta-unsaturated carbonyl compounds. Studies on cyclic enones, including cyclic lactones, provide information on the relative energies of the triplet (n,pi*) and (pi,pi*) states, the propensity for configuration mixing, and hyperconjugation between these molecules. The ability to reproduce such differences will constitute a stringent test of TDDFT or other computational methods.
威斯康星州-欧克莱尔大学化学系斯蒂芬·德鲁克教授由化学结构、动力学和机制A(CSDM-A)项目资助,用于“三重激发态α,β-不饱和羰基化合物的光谱和计算研究”。“三重态(具有两个未成对电子的物质)在许多光存在的反应中起着核心作用。Drucker教授和他的团队正在研究一系列有机分子的三重态的性质,并探索三重态和它们的单重态(没有未配对电子的物质)之间的差异。这些研究为光诱导化学反应提供了基本的见解。此外,实验提供了基准光谱信息,用于测试或改进化学物质的计算处理。在本项目中,本科生小组成员将进行深入研究。这样的机会增加了本科教育计划的实质性价值,也可以培养丰富的深造机会。与普渡大学研究人员的持续合作将使德鲁克教授的本科生能够参与一系列活动。反过来,研究生在合作研究小组将能够探索教师的职业生涯在本科院校,因为他们与德鲁克教授和他的学生从UW-Eau Claire.的空腔衰荡(CRD)光谱丙烯醛和同位素取代的衍生物的自由射流膨胀的冷却条件下,使用狭缝喷嘴源被记录。这些实验提供了高精度的惯性常数,将用于确定T1状态的替代结构。实验的几何参数将进行比较,从高层次的计算平衡几何的预测。在该项目的第二个组成部分中,CRD在室温或平面自由射流膨胀中用于表征单环α,β-不饱和羰基化合物的最低三重态。对环状烯酮(包括环状内酯)的研究提供了关于三重态(n,pi*)和(pi,pi*)状态的相对能量、构型混合的倾向以及这些分子之间的超共轭的信息。再现这种差异的能力将构成对TDDFT或其他计算方法的严格测试。

项目成果

期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

Stephen Drucker其他文献

Stephen Drucker的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('Stephen Drucker', 18)}}的其他基金

RUI: Spectroscopic and Computational Studies of Cyclic Enone Molecules in Electronic Excited States
RUI:电子激发态环状烯酮分子的光谱和计算研究
  • 批准号:
    1955137
  • 财政年份:
    2020
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Standard Grant
RUI: Spectroscopic Studies of Cyclic Conjugated Molecules in Triplet (n,pi*) Excited States
RUI:三重态 (n,pi*) 激发态环状共轭分子的光谱研究
  • 批准号:
    0848615
  • 财政年份:
    2009
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Standard Grant
RUI: Cavity Ringdown Spectroscopy of Cyclic Enones in Triplet Excited States
RUI:三重激发态环烯酮的腔衰荡光谱
  • 批准号:
    0517879
  • 财政年份:
    2005
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Continuing Grant
MRI: Acquisition of a Transportable Pulsed Laser System to Enhance Undergraduate Research Programs
MRI:采购便携式脉冲激光系统以加强本科研究项目
  • 批准号:
    0420928
  • 财政年份:
    2004
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Standard Grant

相似海外基金

RUI: Mechanistic Elucidation of the Formation of Metal-organic Frameworks: A Spectroscopic, Synthetic, and Computational Approach
RUI:金属有机框架形成的机理阐明:光谱、合成和计算方法
  • 批准号:
    2305285
  • 财政年份:
    2023
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Standard Grant
Advanced Spectroscopic and Computational Analysis of Metal Sites in Enzymes, Biomimetic Models, and Catalytic Intermediates.
酶、仿生模型和催化中间体中金属位点的高级光谱和计算分析。
  • 批准号:
    10206443
  • 财政年份:
    2021
  • 资助金额:
    $ 22.87万
  • 项目类别:
Advanced Spectroscopic and Computational Analysis of Metal Sites in Enzymes, Biomimetic Models, and Catalytic Intermediates.
酶、仿生模型和催化中间体中金属位点的高级光谱和计算分析。
  • 批准号:
    10674032
  • 财政年份:
    2021
  • 资助金额:
    $ 22.87万
  • 项目类别:
Advanced Spectroscopic and Computational Analysis of Metal Sites in Enzymes, Biomimetic Models, and Catalytic Intermediates.
酶、仿生模型和催化中间体中金属位点的高级光谱和计算分析。
  • 批准号:
    10472543
  • 财政年份:
    2021
  • 资助金额:
    $ 22.87万
  • 项目类别:
RUI: Spectroscopic and Computational Studies of Cyclic Enone Molecules in Electronic Excited States
RUI:电子激发态环状烯酮分子的光谱和计算研究
  • 批准号:
    1955137
  • 财政年份:
    2020
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Standard Grant
Characterising and predicting new perovskite inspired materials using spectroscopic and computational techniques
使用光谱和计算技术表征和预测新型钙钛矿材料
  • 批准号:
    2421786
  • 财政年份:
    2020
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Studentship
A Spectroscopic and Computational Structure-Function Study of Biosilicification Peptides
生物硅化肽的光谱和计算结构功能研究
  • 批准号:
    1715123
  • 财政年份:
    2017
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Standard Grant
Spectroscopic and Computational Investigation of Copper Monooxygenases
铜单加氧酶的光谱和计算研究
  • 批准号:
    8456583
  • 财政年份:
    2013
  • 资助金额:
    $ 22.87万
  • 项目类别:
Spectroscopic and Computational Investigation of Copper Monooxygenases
铜单加氧酶的光谱和计算研究
  • 批准号:
    8602747
  • 财政年份:
    2013
  • 资助金额:
    $ 22.87万
  • 项目类别:
ICC: A Combined Computational and Spectroscopic Study of Structure and Charge Transfer Dynamics of Ionic Liquids in Heterogeneous Environments
ICC:异质环境中离子液体的结构和电荷转移动力学的联合计算和光谱研究
  • 批准号:
    EP/K00090X/1
  • 财政年份:
    2013
  • 资助金额:
    $ 22.87万
  • 项目类别:
    Research Grant
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了