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

RUI：凝聚相对分子配合物结构性质影响的研究

• 批准号: 1566035
• 负责人: James Phillips
• 金额: $ 24.66万
• 依托单位: University of Wisconsin-Eau Claire
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-09-01 至 2022-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1566035&HistoricalAwards=false
• 关键词: RUI; Studies; Condensed; Phase; Effects

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.

在这个由化学结构，动力学和机制支持的项目中，James菲利普斯教授和他的本科研究生试图了解两个相互作用的分子（分子复合物）如何根据它们是否处于气相（即，基本上不被包围），或在凝聚相中（被溶剂分子或其它分子复合物包围）。菲利普斯的研究小组使用红外光谱法来探测低温（5至100开尔文，或-450至-280华氏度）下不同环境中分子复合物的振动运动。 该团队还进行了理论计算（量子化学模型），以进一步了解实验观察结果。 威斯康星州-欧克莱尔大学是一所低成本的公立大学，学生中约有60%是女性，50%是低收入/第一代学生。 这项研究计划积极涉及这些代表性不足的群体。 此外，化学系在威斯康星州-欧克莱尔的大学已经开始了综合努力，积极招收学生从代表性不足的群体，部分基于NSF研究经验的本科生（REU）网站。该项目的智力目标是双重的，并通过实验和建模相结合的追求。从基本的角度来看，其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合的基本原则。在这方面研究的特定系统是亚胺-HCl络合物，其提供了进行中的酸碱反应的快照;以及一氧化碳-BX 3络合物（X = F，Cl，Br），理论预测其具有不同键距的两种不同的稳定结构。额外的目标系统具有潜在的应用，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装置的关键基本设计特征。涉及氮供体的络合物（例如，吡啶，C5 H5 N）与第IV族金属受体（MX 3R：M =硅、锗; X =氟、氯; R =碳基基团）具有用于此类应用的所需分子结构。 衡量其适用性的第一步是评估其进行结构变革的趋势。