RUI: Studies of Condensed-Phase Effects on the Structural Properties of Molecular Complexes

在这个由化学结构、动力学和机制支持的项目中，詹姆斯·菲利普斯教授和他的本科生研究生试图了解两个相互作用的分子(分子复合体)如何改变它们的结构或相互作用的性质，这取决于它们是处于气相(即，基本上没有被包围)还是在凝聚相(被溶剂分子或其他分子复合体包围)。菲利普斯的研究小组使用红外光谱来探测低温(5到100开尔文，或-450到-280华氏度)不同环境中分子络合物的振动运动。该团队还在进行理论计算(量子化学模型)，以进一步理解实验观察。威斯康星大学Eau Claire是一所低成本的公立学校，学生群体中约60%是女性，50%是低收入/第一代学生。这项研究计划积极地让这些代表性不足的群体参与进来。此外，威斯康星大学Eau Claire分校化学系已经开始了一项综合努力，积极从代表不足的群体中招收学生，部分基于NSF-本科生研究经验(REU)网站。该项目的智力目标是双重的，通过实验和建模相结合的方式来实现。从根本上讲，其目的是识别和表征容易发生凝聚相结构变化的体系，从而挑战长期以来坚持的化学键的基本原则。在这方面研究的具体体系是亚胺-HCl络合物，它提供了正在进行的酸碱反应的快照；以及一氧化碳-BX3络合物(X=F，Cl，Br.)，理论预测了两个不同的稳定结构，具有不同的键距离。更多的靶标系统有潜在的应用，因为通过一些外部刺激操纵化学结构的能力是任何纳米技术设备的关键基础设计特征。含氮供体(例如，吡啶、C5H5N)与第四族金属受体(MX3R：M=硅、锗；X=氟、氯；R=碳基)的配合物具有用于此类应用的理想的分子结构。衡量它们的适宜性的第一步是评估它们经历结构性变化的趋势。

In this project supported by the Chemical Structure, Dynamics and Mechanisms A Program of the Division of Chemistry, Professor James Phillips and his undergraduate research students seek to understand how two interacting molecules (a molecular complex) may change their structure or the nature of their interaction depending on whether they are in the gas phase (i.e., surrounded by essentially nothing), or in the condensed phase (surrounded by solvent molecules or other molecular complexes). The Phillips' research group uses infrared spectroscopy to probe the vibrational motions of molecular complexes in different environments at low temperatures (5 to 100 Kelvin, or -450 to -280 Fahrenheit). The team is also performing theoretical calculations (quantum chemistry models) to further understand the experimental observations. The University of Wisconsin - Eau Claire is a low-cost, public institution with a student body that is about 60% female and 50% low-income/first generation students. This research program actively involves these underrepresented groups. Moreover, the Chemistry Department at the University of Wisconsin - Eau Claire has embarked upon an integrated effort to actively recruit students from underrepresented groups, based in part on an NSF-Research Experiences for Undergraduates (REU) site. The intellectual goals of the project are twofold, and are pursued through a combination of experiments and modeling. From a fundamental standpoint, the aim is to identify and characterize systems prone to condensed-phase structural change, and thereby challenge long-held, fundamental principles of chemical bonding. Specific systems that are studied in this regard are imine-HCl complexes, which offer snapshots of an acid-base reaction in progress; as well as carbon monoxide-BX3 complexes (X = F, Cl, Br), for which theory predicts two distinct, stable structures with different bond distances. Additional target systems have potential applications, because the ability to manipulate a chemical structure via some external stimulus is the key underlying design feature for any nanotechnology device. Complexes involving nitrogen donors (e.g., pyridine, C5H5N) with Group IV metal acceptors (MX3R: M = silicon, germanium; X = fluorine, chlorine; R = carbon-based group) have the desired molecular architecture for such applications. The first step towards gauging their suitability is to assess their tendency to undergo structural change.