The Role of Non-covalent Interactions in the Excited State Dynamics of Heterocyclic Compounds.

非共价相互作用在杂环化合物激发态动力学中的作用。

• 批准号: 2154787
• 负责人: Mattanjah de Vries
• 金额: $ 55万
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-07-01 至 2025-06-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154787&HistoricalAwards=false
• 关键词: Role; Non; covalent; Interactions; Excited

In this project, funded by the Chemical Structure Dynamics and Mechanisms A (CSDM-A) program of the Chemistry Division, Professor de Vries at the University of California Santa Barbara will study how heterocyclic compounds respond to exposure to ultraviolet (UV) radiation. Such compounds form the basic structure of DNA bases as well as many other important molecules and their response to light plays a role in many practical processes. For example, the photochemistry following UV absorption constitutes a fundamental step in radiation-induced DNA damage. UV photo-selection may have played a key role in prebiotic chemistry on an early earth. These same processes also find applications in a variety of modern materials. These topics, in combination with cutting-edge laser and computational techniques, lend themselves to outreach activities that will be based on this work. Both undergraduate and graduate students will receive training in the design and construction of advanced experimental instrumentation, complex computer simulation, and conducting fundamental research. This work will be carried out in collaboration with scientists at Jackson State University, an HBCU. Professor De Vries and members of his group will serve as mentors in various programs aimed at broadening participation of members of underrepresented groups in STEM. The precise effects of UV radiation depend critically on molecular structure and the fundamental photochemistry is affected by interactions with other molecules. The laboratory of Professor de Vries at UCSB will study fundamental photoproperties of heterocyclic compounds and clusters containing them experimentally by gas phase spectroscopy and collaborate with computational chemists to compare the results with quantum chemical modeling. The experiments will investigate how pi-stacking and hydrogen bonding affect the excited state potential energy landscape of heterocyclic compounds and how that changes the photochemical outcomes. The project will study these molecular systems in the picosecond and nanosecond time domains and model the results with high level quantum computations.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在该项目中，由化学部门的化学结构动力学和机制A（CSDM-A）计划资助，加利福尼亚大学圣塔芭芭拉大学教授将研究杂环化合物如何响应暴露于紫外线（UV）辐射。这种化合物构成了DNA碱基的基本结构以及许多其他重要的分子及其对光的反应在许多实际过程中起作用。例如，紫外吸收后的光化学构成了辐射诱导的DNA损伤的基本步骤。紫外线照相选择可能在地球早期益生元化学中发挥了关键作用。这些相同的过程还可以在各种现代材料中找到应用。这些主题与尖端的激光和计算技术结合使用，将自己提供基于这项工作的外展活动。 本科生和研究生都将接受高级实验仪器，复杂的计算机模拟以及进行基础研究的设计和建设培训。这项工作将与HBCU杰克逊州立大学的科学家合作进行。 De Vries教授及其小组成员将在各种计划中担任导师，以扩大代表性不足的团体成员在STEM中的参与。紫外线辐射的确切作用严重取决于分子结构，基本光化学受到与其他分子相互作用的影响。 UCSB教授的实验室将研究杂环化合物的基本光透明质和通过气相光谱实验中包含它们的簇，并与计算化学家合作，以将结果与量子化学建模进行比较。这些实验将研究PI堆积和氢键如何影响杂环化合物的激发状态势能景观以及如何改变光化学结果。该项目将在Picsecond和Nansecond Time域中研究这些分子系统，并通过高级量子计算对结果进行建模。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的智力优点和更广泛的影响来通过评估来支持的。