RUI: Condensed-Phase Effects on the Structural and Energetic Properties of Nitrogen Donor - SOx Complexes

RUI：凝聚相对氮供体 - SOx 复合物结构和能量特性的影响

• 批准号: 2154736
• 负责人: James Phillips
• 金额: $ 31.33万
• 依托单位: University of Wisconsin-Eau Claire
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-09-01 至 2025-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154736&HistoricalAwards=false
• 关键词: RUI; Condensed; Phase; Effects; Structural

In this project funded by the Chemical Structure, Dynamics and Mechanisms-A program of the Chemistry Division, Professor James Phillips and his undergraduate researchers at the University of Wisconsin-Eau Claire will study how the structures of certain stable molecules change as a result of their associations with each other. Molecular structure is typically unaffected by chemical environment; distances between atoms typically do not change when a substance condenses or goes into solution. However, certain “molecular complexes” - associations of two or more otherwise stable molecules - can undergo major changes of this ilk, but the overall generality of such effects is not well-established. This project will characterize a series of complexes apt to change structure in inert, non-interacting “solvent” environments known as “cryogenic matrices” (solid samples of argon, neon, or nitrogen, frozen at temperatures near absolute zero). The complexes will be studied by probing their resonant frequencies (how fast or easily their chemical bonds vibrate), which shift systematically when structural changes occur. In addition, the systems will be explored by computer simulations of the bonding to address the underlying factors that drive the unusual structural changes. The knowledge gained from these studies will contribute to a fundamental understanding of the nature of chemical bonding, which in turn can help other researchers to better understand and predict chemical reactivity in the research lab, industrial settings, and the environment. The project will take place at an accessible, public comprehensive university (UW-Eau Claire), and will provide transformative research, mentoring, and career development experiences for undergraduate students. This combined quantum-chemical and experimental (matrix-IR and UV spectroscopic) investigation will target three types of systems: i) H3N–SO2 and its methylated analogs, ii) Pyridine - SO2, and its fluoropyridine analogs, and, iii) the analogous SO3 complexes. The central hypothesis is that bonds about the central S-atom in SOx will manifest repulsive forces that impede further coordination, and lead to extreme structural changes in inert media. Confirmation of this will manifest a refined understanding of factors affecting coordinate bond strength, which may impact many areas of chemistry.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在由化学结构，动力学和机制的资助中，化学部门的A计划，詹姆斯·菲利普斯教授及其本科生的威斯康星大学 - 克莱尔大学的本科研究人员将研究某些稳定分子的结构如何因其协会而变化。分子结构通常不受化学环境的影响；当物质冷凝或进入溶液时，原子之间的距离通常不会改变。但是，某些“分子复合物”（两个或多个稳定分子的关联）可能会发生这种幼稚的重大变化，但是这种效应的总体普遍性并不确定。该项目将表征一系列易于改变惰性结构的复合物，无与伦比的“溶剂”环境被称为“低温矩阵”（在绝对零的温度下冷冻的氩，霓虹灯或氮的固体样品）。将通过探测它们的谐振频率（其化学键振动的速度或容易的速度）来研究这些复合物，在结构变化发生时会系统地移动。此外，将通过计算机模拟键合探索系统，以解决驱动异常结构变化的基本因素。从这些研究中获得的知识将有助于对化学键合的性质有基本的理解，这反过来又可以帮助其他研究人员更好地理解和预测研究实验室，工业环境和环境中的化学反应性。该项目将在一所公共综合大学（UW-EAU CLAIRE）举行，并将为本科生提供变革性的研究，心理和职业发展经验。这项合并的量子化学和实验性（基质-IR和紫外线光谱）研究将针对三种类型的系统：i）H3N – SO2及其甲基化的类似物，II）吡啶-SO2及其氟吡啶类似物，以及，III）The Amagotos SO3复合物。中心假设是，关于Sox中心的S-ATOM的键将表现出阻碍进一步协调的反击力，并导致惰性培养基的极端结构变化。对此的确认将表现出对影响坐标债券强度的因素的精致理解，这可能会影响化学的许多领域。该奖项反映了NSF的法定任务，并使用基金会的智力优点和更广泛的影响审查标准，通过评估诚实地认为支持了支持。