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

在这个由化学系化学结构、动力学和机制A项目支持的项目中，James Phillips教授和他的本科生试图理解两个相互作用的分子（一个分子复合物）是如何根据它们是处于气相（即基本上没有被包围）还是处于凝聚态（被溶剂分子或其他分子复合物包围）来改变它们的结构或相互作用的性质的。菲利普斯的研究小组使用红外光谱来探测不同低温环境（5到100开尔文，或-450到-280华氏度）下分子复合物的振动运动。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结果。威斯康星大学欧克莱尔分校是一所低成本的公立大学，学生中约60%是女性，50%是低收入家庭/第一代学生。这个研究项目积极地涉及到这些未被充分代表的群体。此外，威斯康星大学欧克莱尔分校的化学系已经开始了一项综合努力，积极从代表性不足的群体中招募学生，部分基于nsf本科生研究经验（REU）网站。项目的智力目标是双重的，并通过实验和建模的结合来实现。从基本的角度来看，目的是识别和表征易于发生凝聚相结构变化的系统，从而挑战长期持有的化学键的基本原则。在这方面研究的具体系统是亚胺-盐酸配合物，它提供了正在进行的酸碱反应的快照；以及一氧化碳- bx3配合物（X = F, Cl, Br），理论预测了这两种不同的、具有不同键距的稳定结构。额外的目标系统有潜在的应用，因为通过一些外部刺激来操纵化学结构的能力是任何纳米技术设备的关键潜在设计特征。涉及氮供体（例如，吡啶，C5H5N）与IV族金属受体（MX3R: M =硅，锗；X =氟，氯；R =碳基基团）的配合物具有此类应用所需的分子结构。衡量其适用性的第一步是评估它们经历结构变化的趋势。

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.