CAREER: Gas Phase Thermochemical Properties of Amino Acids and Fundamental Investigations of the Extended Kinetic Method

在这个由化学系实验物理化学计划资助的项目中，威廉和玛丽学院的John Poutsma教授将在气相化学领域进行综合教学和研究计划。 本研究包括两个主要的推动力：1）在熵校正和标准形式的动力学模型的碰撞能量和熵效应的基础研究，和2）在气相中的蛋白质和非蛋白质氨基酸的热化学。 在这些研究中的第一个，一系列的化合物与已知的热化学将进行调查，以确定熵校正扩展动力学方法的预测反应熵的优势和局限性。 这些研究将在两个碰撞能量机制中进行：1）离子阱仪器的低能量多碰撞机制，以及2）流动余辉三重四极杆仪器中的较高能量单碰撞机制。 后者的研究将由普渡大学的P.Wenthold教授进行。在第二个领域，将确定20种常见蛋白质氨基酸（PAA）以及各种天然存在的非蛋白质氨基酸（NPAA）的内在热化学性质。 NPAA的性质将相对于其PAA类似物来确定。 实验工作将伴随着气相密度泛函计算。Poutsma教授将为高年级本科生和硕士生开发一门新的计算化学课程。 此外，质谱实验将在实验室引入低年级和高年级课程。 Poutsma教授还将参加学院为高中生开设的新校长学院夏季项目，教授环境科学课程。

In this project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Prof. John Poutsma of the College of William and Mary will conduct an integrated teaching and research program in the area of gas phase chemistry. The research consists of two major thrusts: 1) Fundamental investigations of collision energy and entropy effects in the entropy-corrected and standard form of the kinetic model, and 2) the thermochemistry of protein and non-protein amino acids in the gas phase. In the first of these studies, a series of compounds with known thermochemistry will be investigated in order to determine the strengths and limitations of the entropy-corrected extended kinetic method for the prediction of reaction entropies. These studies will be performed in two collision energy regimes: 1) The low-energy multiple-collision regime of the ion trap instrument, and 2) the higher energy, single-collision regime in a flowing afterglow-triple quadrupole instrument. These latter studies will be conducted with Prof. P. Wenthold at Purdue University.In the second area, the intrinsic thermochemical properties of twenty common protein amino acids (PAA) as well as a variety of naturally occurring non-protein amino acids (NPAA) will be determined. The properties of the NPAAs will be determined relative to their PAA analogs. The experimental work will be accompanied by gas-phase density functional calculations.Prof. Poutsma will develop a new course on computational chemistry designed for senior undergraduates and master's students. In addition, mass spectrometry experiments will be introduced in laboratories for both lower and upper division courses. Prof. Poutsma will also participate in the College's new Chancellor's Academy summer program for high school students by teaching classes in environmental science.