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，由化学部化学结构动力学和机理 A (CSDM-A) 项目资助，加州大学圣巴巴拉分校的 de Vries 教授将研究杂环化合物如何响应紫外线 (UV) 辐射。这些化合物形成了 DNA 碱基以及许多其他重要分子的基本结构，它们对光的响应在许多实际过程中发挥着重要作用。例如，紫外线吸收后的光化学构成了辐射引起的 DNA 损伤的基本步骤。紫外线光选择可能在早期地球的生命起源化学中发挥了关键作用。这些相同的工艺也适用于各种现代材料。这些主题与尖端激光和计算技术相结合，有助于开展基于这项工作的外展活动。 本科生和研究生都将接受先进实验仪器的设计和建造、复杂计算机模拟以及基础研究方面的培训。这项工作将与杰克逊州立大学 (HBCU) 的科学家合作进行。 De Vries 教授和他的团队成员将担任各种项目的导师，旨在扩大 STEM 中代表性不足群体成员的参与。紫外线辐射的精确效果很大程度上取决于分子结构，并且基本光化学受到与其他分子相互作用的影响。加州大学圣巴巴拉分校 de Vries 教授的实验室将通过气相光谱学实验研究杂环化合物和含有它们的簇的基本光性质，并与计算化学家合作，将结果与量子化学模型进行比较。这些实验将研究π堆积和氢键如何影响杂环化合物的激发态势能景观以及如何改变光化学结果。该项目将在皮秒和纳秒时域研究这些分子系统，并通过高级量子计算对结果进行建模。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。