Gas-phase and Solution Reactivity Studies on para-Benzyne Analogs and Related Bi, Tri- and Tetraradicals

对苯炔类似物及相关双基、三基和四基的气相和溶液反应性研究

• 批准号: 1464712
• 负责人: Hilkka Kenttamaa
• 金额: $ 45万
• 依托单位: Purdue University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1464712&HistoricalAwards=false
• 关键词: Gas; phase; Solution; Reactivity; Studies

With this award, the Chemical Structure, Dynamics and Mechanisms Program is supporting fundamental research of Professor Hilkka Kenttämaa at Purdue University. Professor Kenttämaa and her students explore the reactivity of a variety of highly reactive radical species with up to four radical sites in the gas phase by using Fourier-transform ion cyclotron resonance and linear quadrupole ion trap mass spectrometry and in solution by using a photoreactor and HPLC/mass spectrometry. High-level quantum chemical calculations are carried out to complement the experimental studies. The information obtained in this research on the factors that control organic bi- and polyradicals' chemical properties improves the fundamental understanding of organic chemistry as well as in the design of bi- and polyradicals with tailored properties for applications such as organic synthesis, development of new organic materials, design of better synthetic antitumor drugs and treatments for aging. More than 20 graduate and 5-10 undergraduate students (including several females and students from underrepresented groups) carry out all aspects of the research under investigator's supervision. Collaborative projects with industrial and academic groups broaden the students' understanding of research and facilitate their development into independent scientists. In this research, methods are developed for the generation and study of a variety of charged aromatic, carbon-centered bi- and polyradicals in the gas phase and in solution. The reactivity and reaction kinetics of the radical species are examined using carefully selected reagents. Experimental studies are complemented by high-level quantum chemical calculations in order to delineate the most important reactivity-controlling parameters in the gas phase and in solution. The ultimate goal is to develop the intellectual framework that allows prediction and tuning the chemical properties of this type of organic bi- and polyradicals in the gas phase and in solution.

有了这个奖项，化学结构，动力学和机制计划正在支持普渡大学希尔卡·肯特马教授的基本研究。肯特玛（Kentämaa）教授和她的学生通过使用傅立叶转换离子循环共振和线性四极离子陷阱质谱仪和溶液中的傅立叶离子离子群体群质谱法和线性四极离子陷阱质谱和线性转化器，探索了气相中多达四个激进分子的反应性，并通过使用光反反应器和HPLC/质量光谱法。进行高级量子化学计算以补充实验研究。在这项研究中获得的有关控制有机双重和多性自由基化学特性的因素获得的信息改善了对有机化学的基本理解以及具有量身定制特性的Bi-ossic和Colytryals的设计，例如有机合成，诸如新有机材料的开发，新的有机材料的开发，更好的合成抗毒药的设计。在调查员的监督下，有20多个毕业生和5-10名本科生（包括几名女性和来自代表性不足小组的学生）进行了研究的各个方面。与工业和学术团体的合作项目扩大了学生对研究的理解，并支持其发展为独立科学家。在这项研究中，开发了用于在气相和溶液中生成和研究各种芳香，以碳为中心的双重自由基的电荷的方法。使用精心选择的试剂检查了自由基物种的反应性和反应动力学。实验研究通过高级量子化学计算完成，以描绘气相和溶液中最重要的反应性控制参数。最终目标是开发智力框架，该框架允许在气相和溶液中预测和调整这种有机双重自由基的化学性质。