US-Norway Cooperative Research: Investigation of Core- ionization Energies, Acidities and Related Chemical Properties

该奖项支持T教授。俄勒冈州的达拉托马斯 大学和博士米歇尔R.劳伦斯伯克利实验室 与Leif J. Saethre教授进行研究合作 挪威特罗姆瑟大学化学系。 他们 共同感兴趣的是了解影响 分子接受电荷的能力。 他们正在研究 核心电离能，质子亲合能， 以及加成反应的速率和方向。 他们还将 研究噻吩中的取代基效应和电荷分布， 在非平面酰胺中的分布。 他们的研究使用实验性的 核心电离能和俄歇动能的测量， 这些能量彼此之间以及与气相的比较 酸度和从头算电子结构计算。 的 研究的实验设施，主要包括一个 电子光谱仪，在俄勒冈州州立大学。 一些 理论工作在所有三个地点进行，但主要重点是 的理论能力和设施是大学的 特罗姆瑟 它有一套完善的理论程序， 计算机有效地利用它们，以及理论的核心 化学家帮助开发进一步的见解这些问题。 许多重要的化学过程都依赖于分子 接受充电。 这种能力受到两个因素的影响： 中性分子中的电荷分布和 价电子重新排列后，电荷被添加。 这 研究调查了简单模型的缺陷， 长期以来，人们一直在研究这些影响。 它应该产生一个 更好地理解小分子的电子结构 以及影响分子接受 消费标准.

This award supports Professor T. Darrah Thomas of Oregon State University and Dr. Michele R. Siggel of Lawrence Berkeley Laboratory for research collaboration with Professor Leif J. Saethre of the Department of Chemistry of the University of Tromso, Norway. They share an interest in understanding the factors that affect the ability of a molecule to accept charge. They are studying the relationships between core-ionization energies, proton affinities, and the rates and orientations of additions reactions. They will also investigate substituent effects in thiopenes and the charge distri- bution in nonplanar amides. Their research uses experimental measurements of core-ionization energies and Augur kinetic energies, comparison of these energies with each other and with gas-phase acidities, and ab initio electronic structure calculations. The experimental facilities for the research, including primarily an electron spectrometer, are at Oregon State University. Some of the theoretical work is done at all three locations, but the main focus of theoretical capabilities and facilities is the University of Tromso. It has a well developed set of theoretical programs, computers for efficiently exploiting them, and a core of theoretical chemists to help in developing further insights into these problems. Many important chemical processes depend on the ability of a molecule to accept charge. This ability is affected by two factors: the charge distribution in the neutral molecule and the ability of valence electrons to rearrange after the charge is added. This research investigates the deficiencies of simple models that have long been used to understand these effects. It should produce a better understanding of the electronic structure of small molecules and of the factors that affect the ability of molecules to accept charge.