Gas-Phase Studies of Organic Bi-, Tri- and Tetraradicals

有了这个更新奖，有机和大分子化学项目支持普渡大学化学系的Hilkka I. Kenttamaa教授的工作。本研究将使用质谱法和计算化学来研究气相中的有机双、三和四自由基。通过对一系列不同取代的杂环双基的反应性进行实验研究，并与普渡大学和明尼苏达大学的研究小组合作，对其几何形状和电子结构进行计算研究，探索调整双基反应性的可能性。由于双自由基在DNA切割中的作用，这些研究特别有趣。第三个自由基位点对反应性的影响将通过研究目前所知甚少的三自由基来探讨。此外，还将首次尝试合成和研究相关的四自由基的性质。为表征这些难以捉摸的反应中间体而开发的新实验方法将促进具有定制性质的自由基的合理设计。这一结果有望影响有机合成、材料化学和药物设计等领域。这项研究将通过本科生和研究生的直接研究经验来促进学习。一个地域多样化的学生研究小组，其中很大比例的女性和代表性不足的少数民族将进行这些调查。

With this renewal award, the Organic and Macromolecular Chemistry Program supports the work of Professor Hilkka I. Kenttamaa of the Chemistry Department at Purdue University. This research will investigate organic bi-, tri- and tetraradicals in the gas-phase using mass spectrometry and computational chemistry. The possibility of tuning the reactivity of biradicals will be explored by experimental studies on the reactivity of a series of differently substituted heterocyclic biradicals and by computational studies on their geometries and electronic structures in collaboration with research groups at Purdue and the University of Minnesota. These investigations are especially intriguing due to the role biradicals in the cleavage of DNA. The influence of a third radical site upon reactivity will be probed by studying triradicals, about which little is currently known. In addition, the first attempts will be made to synthesize and investigate the properties of related tetraradicals. The new experimental methodologies developed for the characterization of these elusive reactive intermediates will facilitate the rational design of radicals with tailored properties. The results are expected to impact areas including organic synthesis, materials chemistry and drug design. The research will promote learning through direct research experiences for undergraduates and graduates. A geographically diverse group of student researchers with a large percentage of women and underrepresented minorities will carry out these investigations.