SPECTROSCOPIC AND COMPUTATIONAL CHARACTERIZATION OF NON-COVALENT INTERACTIONS

非共价相互作用的光谱和计算表征

• 批准号: 0613202
• 负责人: John Bevan
• 金额: $ 39万
• 依托单位: Texas A&M Research Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-15 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0613202&HistoricalAwards=false
• 关键词: SPECTROSCOPIC; COMPUTATIONAL; CHARACTERIZATION; NON; COVALENT

In this award, funded by the Experimental Physical Chemistry Program of the Chemistry Division, John Bevan and Robert Lucchese of Texas A&M University and their students will continue their research to develop models that are capable of accurately predicting the properties of non-covalent interactions between molecules. High-resolution submillimeter spectroscopy, in particular, will be used to observe and analyze low frequency transitions under isolated conditions with unparalleled resolution and accuracy. This information will be used to generate comprehensive microscopic models for prototypical, non-bonded interactions. The current investigations will emphasize the sequential addition of solvent molecules to binary ionic compounds, pre-nucleation species leading to secondary organic particulate formation, and studies of biological interactions. Computational studies will combine results from these and other experimental studies to generate accurate, semi-empirical, morphed potential energy surfaces. These potentials will provide the basis for predicting the properties of prototypical systems with unprecedented accuracy. Ultimately, these approaches should lead to more generalized applications, including the prediction of the intermolecular interactions in larger clusters and model systems less amenable to detailed spectroscopic studies. The results will provide benchmarks for understanding the structure and internal motions of larger species, including proteins and other biological molecules, as well as contributing to problems in atmospheric chemistry, biochemistry, geochemistry, and materials engineering. Students supported in this project will receive training in both state-of-the-art experimental and theoretical techniques.

在这个由化学部实验物理化学计划资助的奖项中，德克萨斯A M大学的John Bevan和Robert Lucchese及其学生将继续他们的研究，以开发能够准确预测分子之间非共价相互作用性质的模型。特别是高分辨率亚毫米光谱学，将用于观察和分析在隔离条件下的低频跃迁，具有无与伦比的分辨率和精度。这些信息将用于生成原型，非键合相互作用的综合微观模型。目前的调查将强调顺序添加溶剂分子的二元离子化合物，预成核物种导致二次有机颗粒的形成，和生物相互作用的研究。 计算研究将结合联合收割机的结果，从这些和其他实验研究，以产生准确的，半经验的，变形的势能面。 这些潜力将为预测原型系统的性质提供前所未有的准确性的基础。最终，这些方法应导致更广泛的应用，包括预测分子间的相互作用在较大的集群和模型系统不太服从详细的光谱研究。这些结果将为理解较大物种的结构和内部运动提供基准，包括蛋白质和其他生物分子，并有助于解决大气化学，生物化学，地球化学和材料工程中的问题。 该项目支持的学生将接受最先进的实验和理论技术的培训。