RUI: Spectroscopic Characterization and Low Temperature Kinetic Study of Hydrogenated Aromatic Radicals

RUI：氢化芳香族自由基的光谱表征和低温动力学研究

• 批准号: 2348916
• 负责人: Jay Amicangelo
• 金额: $ 33万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2024
• 资助国家: 美国
• 起止时间: 2024-06-01 至 2027-05-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2348916&HistoricalAwards=false
• 关键词: RUI; Spectroscopic; Characterization; Low; Temperature

With support from the Chemical Structure, Dynamics, and Mechanisms A (CSDM-A) program in the Division of Chemistry, Professor Jay Amicangelo of Pennsylvania State University-Erie is investigating the infrared spectra and formation kinetics of hydrogenated radicals produced by the reactions of hydrogen atoms with monosubstituted benzene rings using matrix isolation infrared spectroscopy and computational chemistry. Hydrogenated aromatic radicals are thought to be important intermediates in different chemical processes such as pyrolysis, combustion, hydrogenation, and hydrogenolysis. Complete understanding of the nature of these species as possible intermediates in various important chemical processes remains elusive because of the scarcity of the experimental infrared spectra and formation kinetics data of the hydrogenated radicals at low temperatures. Professor Amicangelo and his students will utilize a microwave discharge source with an appropriate precursor molecule and co-deposit the hydrogen atoms with the ring molecules in argon matrices to obtain the infrared spectra of the hydrogenated radicals and conduct the kinetic studies. Their studies could extend the number of hydrogenated radicals characterized by infrared spectroscopy and provide new low temperature data on their formation kinetics. The Amicangelo research group will also engage in an outreach component to visit high school chemistry classes within the Erie School District with portable scientific devices to help the chemistry teachers give their students access to hands-on, high quality scientific laboratory experiments.This proposal focuses on characterizing the infrared spectra and studying the kinetics of hydrogenated radicals formed by the reaction of hydrogen atoms with monosubstituted benzene rings (C6H5X, X = OCH3, CH3, Cl, CN) using matrix isolation infrared spectroscopy and quantum chemical calculations. Hydrogenated radicals of aromatic rings are thought to be important intermediates in several different important chemical processes, such as pyrolysis, combustion, hydrogenation, and hydrogenolysis. Characterizing the infrared spectra of the hydrogenated radicals will be accomplished by using a microwave discharge source with an appropriate precursor molecule and co-depositing the hydrogen atoms with the ring molecules in 15 K argon matrices. Studying the kinetics of the hydrogenated radicals will involve trapping the hydrogen atoms in the argon matrices at 10 K, followed by monitoring the radical growth kinetics as the hydrogen atoms react with the ring molecules in the argon matrices in the 14 – 20 K temperature range. The IR spectra of these transient intermediates will provide highly valuable windows into the mechanisms of important transformations of aromatic substrates, and as such, will be of broad value to the synthetic, mechanistic and computational chemistry communities.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.

With support from the Chemical Structure, Dynamics, and Mechanisms A (CSDM-A) program in the Division of Chemistry, Professor Jay Amicangelo of Pennsylvania State University-Erie is investigating the infrared spectra and formation kinetics of hydrogenated radicals produced by the reactions of hydrogen atoms with monosubstituted benzene rings using matrix isolation infrared spectroscopy and computational chemistry.在不同的化学过程（例如热解，联合氢化和氢解中），氢化的芳族自由基被认为是重要的中间体。在各种重要的化学过程中，对这些物种的性质的完全理解仍然难以捉摸，因为在低温下，实验性红外光谱和形成动力学数据的稀缺。 Amicangelo教授和他的学生将使用适当的前体分子利用微波排放源，并与氩气物品中的环分子共同沉积氢原子，以获得氢化自由基的感染光谱并进行动力学研究。他们的研究可以扩大以红外光谱为特征的氢化自由基的数量，并提供有关其形成动力学的新的低温数据。 Amicangelo研究小组还将参与宣传组件，并使用便携式科学设备访问伊利学区的高中化学课程，以帮助化学教师使学生获得动手，高质量的科学实验室实验的访问。该提案的重点是针对Indogent forment forment forment forment forment forment forment forment forment forment forment ins nydials for hyder ins nydy ryens ryens sater ry nydrogen ryens ryens ryogen ryogen ratoge rystr，该提案的重点是hydrogen nib s的反应。 （C6H5X，X = OCH3，CH3，CL，CN）使用基质分离红外光谱和量子化学计算。芳香环的氢化自由基被认为在几种不同的重要化学过程中是重要的中间体，例如热解，组合，氢化和氢解。表征氢化自由基的红外光谱将通过使用适当的前体分子的微波排放源来实现，并在15 K Argon材料中与环分子共同沉积氢原子。研究氢化自由基的动力学将涉及在10 K处捕获氩气物质中的氢原子，然后随着氢原子与14 - 20 K温度范围的氩气物质中的环分子反应，监测自由基生长动力学。 The IR spectra of these transient intermediates will provide highly valuable windows into the mechanisms of important transformations of aromatic substrates, and as such, will be of broad value to the synthetic, mechanistic and computational chemistry communities.This award reflects NSF's statutory mission and has been deemed honestly of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.