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Quantum Chemical Studies of the Thermal and Photo-induced Chemistry of Criegee Intermediates.

Criegee 中间体的热和光诱导化学的量子化学研究。

基本信息

批准号：
2003422
负责人：
Tolga Karsili
金额：
$ 24.85万
依托单位：
University of Louisiana at Lafayette
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-09-01 至 2025-08-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2003422&HistoricalAwards=false
关键词：
Quantum Chemical Studies Thermal Photo

项目摘要

This project is being jointly funded by the Environmental Chemical Sciences (ECS) and the Chemical Theory, Modeling, and Computation (CTMC) Programs of the Chemistry Division, as well as the Established Program to Stimulate Competitive Research (EPSCoR). Professor Tolga Karsili of the University of Louisiana at Lafayette and his students are using and developing state-of-the-art quantum chemical and dynamics methods to study the chemistry of Criegee intermediates (CI). CIs are formed by the reaction of ozone with volatile organic compounds in the atmosphere. Such reactions are an important source of hydroxyl radicals which break down pollutants and ‘clean’ the atmosphere. They are often referred to as atmospheric detergents and are important in increasing the oxidizing capacity of the atmosphere. The project involves graduate and undergraduate students, as well as high-school students, including members of underrepresented groups. The students also have opportunities to travel to the group of the collaborator, Professor Hua Guo (University of New Mexico), to learn new techniques. The project focusses on the unimolecular decay of the thermalized and vibrationally and electronically excited CIs. CIs are formed with excess internal energy and thus may undergo further reactions, such as unimolecular decay or isomerization. Alternatively, the highly vibrationally excited CI may undergo vibrational energy relaxation through collisions with proximal molecules. The stabilized CIs can then undergo unimolecular decay, react with several trace atmospheric species or may undergo UV-excitation. Unimolecular decay of thermalized and highly vibrationally excited CI is a well-known source of hydroxyl radicals. Professor Karsili and his group are computationally studying the vibrationally and electronically excited quantum dynamics associated with the simplest CI, derived from the ozonolysis of ethene and then systematically comparing with CIs of increasing molecular complexity.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.

该项目由环境化学科学（ECS）和化学部的化学理论，建模和计算（CTMC）计划以及刺激竞争研究的既定计划（EPSCoR）共同资助。路易斯安那大学拉斐特分校的托尔加·卡尔西里教授和他的学生正在使用和开发最先进的量子化学和动力学方法来研究克里吉中间体（CI）的化学性质。氯离子是由臭氧与大气中的挥发性有机化合物反应而形成的。这种反应是羟基自由基的重要来源，羟基自由基可以分解污染物并“清洁”大气。它们通常被称为大气清洁剂，在增加大气的氧化能力方面很重要。该项目涉及研究生和本科生，以及高中生，包括代表性不足的群体的成员。学生们还有机会前往合作者郭华教授（新墨西哥州大学）的小组学习新技术。该项目的重点是单分子衰变的热化和振动和电子激发的CI。CI以过量的内能形成，因此可以经历进一步的反应，例如单分子衰变或异构化。或者，高度振动激发的Cl可以通过与邻近分子的碰撞经历振动能量弛豫。然后，稳定的CI可以经历单分子衰变，与几种痕量大气物质反应，或者可以经历UV激发。热化和高度振动激发的Cl的单分子衰变是众所周知的羟基自由基的来源。Karsili教授和他的团队正在计算研究与最简单的CI相关的振动和电子激发的量子动力学，该CI来自乙烯的臭氧分解，然后系统地与分子复杂性不断增加的CI进行比较。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（16）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Enhancing STEM Education by Integrating Research and Teaching in Photochemistry: An Undergraduate Chemistry Laboratory in Spectroscopy and Photochemistry

通过整合光化学研究和教学来加强 STEM 教育：光谱学和光化学本科生化学实验室

DOI：
发表时间：
2022
期刊：
Education Sciences
影响因子：
3
作者：
Stelz-Sullivan, Eleanor J.;Racca, Jared M.;McCoy, Julia C.;Charif, Dana L.;Islam, Lajmi;Zhou, Xiao-Dong;Marchetti, Barbara;Karsili, Tolga N.
通讯作者：
Karsili, Tolga N.

UV Photodissociation Dynamics of the Acetone Oxide Criegee Intermediate: Experiment and Theory

氧化丙酮 Criegee 中间体的紫外光解动力学：实验与理论

DOI：
10.1039/d3cp00207a
发表时间：
2023
期刊：
Physical Chemistry Chemical Physics
影响因子：
3.3
作者：
Wang, Guanghan;Liu, Tianlin;Zou, Meijun;Karsili, Tolga;Lester, Marsha I
通讯作者：
Lester, Marsha I

Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education

模拟大气相关分子的电子吸收光谱：加强本科 STEM 教育的系统作业

DOI：
10.3390/educsci12040252
发表时间：
2022
期刊：
Education sciences
影响因子：
3
作者：
Stelz-Sullivan, E;Marchetti, B;Karsili, T.
通讯作者：
Karsili, T.

Modeling the Conformer-Dependent Electronic Absorption Spectra and Photolysis Rates of Methyl Vinyl Ketone Oxide and Methacrolein Oxide

DOI：
10.1021/acs.jpca.1c08381
发表时间：
2022-01-20
期刊：
JOURNAL OF PHYSICAL CHEMISTRY A
影响因子：
2.9
作者：
McCoy, Julia C.;Leger, Spencer J.;Karsili, Tolga N., V
通讯作者：
Karsili, Tolga N., V

Modeling the Unimolecular Decay Dynamics of the Fluorinated Criegee Intermediate, CF3CHOO

氟化 Criegee 中间体 CF3CHOO 的单分子衰变动力学建模

DOI：
10.3390/photochem3030020
发表时间：
2023
期刊：
Photochem
影响因子：
0
作者：
Guidry, Lily M.;Poirier, Courtney A.;Ratliff, Jordyn M.;Antwi, Ernest;Marchetti, Barbara;Karsili, Tolga N.
通讯作者：
Karsili, Tolga N.