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Thermochemistry of Metal-Ligand Bonds (Singly and Multiply Charged) and Protonated Peptides

金属-配体键（单电荷和多电荷）和质子化肽的热化学

基本信息

批准号：
1664618
负责人：
Peter Armentrout
金额：
$ 64.87万
依托单位：
University of Utah
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-08-15 至 2020-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1664618&HistoricalAwards=false
关键词：
Thermochemistry Metal Ligand Bonds Singly

项目摘要

In this award, funded by the Chemical Structure, Dynamics and Mechanisms A (CSDM-A) Program of the Division of Chemistry, Professor Peter B. Armentrout of the Department of Chemistry of the University of Utah and graduate student researchers are studying the reactivity of electrically-charged species (ions) with neutral molecules. The chemical systems being studied include transistion metal ions such as zinc (Zn2+), cadmium (Cd2+) and tungsten (W+), and biologically relevant molecules such as the amino acids asparagine, glycine and glutamine. From these experiments, they obtain information about the changes in energy between reactant and product molecules(thermochemistry) as well as information about the speed with which these reactions take place (kinetics). Such quantitative information is of use to a broad range of scientific endeavors. Professor Armentrout has made an evolving data analysis program (CRUNCH), freely available to groups worldwide. This program enhances infrastructure for research. This project involves many students(undergraduate and graduate) in all aspects of research. Students design and construct instrumentation, interface data acquisition equipment, propose and conduct experiments, run computational studies, analyze experimental and theoretical results, and prepare manuscripts. Opportunities to conduct research at a user facility in the Netherlands broaden the students' research and cultural experience further. Outreach efforts by the Professor Armentrout include participation in the STEM for U Week in which he visits several K-12 classes to present scientific content and career possibilities.Prof. Armentrout and his graduate students carry out a series of experiments, exploring the reactivity of cations with neutral reaction partners, using their guided ion beam tandem mass spectrometer (GIBMS) instruments. Studies include: (1) electronic state-specific measurements of transition metal cation reactivity, with an emphasis on quantitative evaluation of spin-orbit effects on chemical reactivity; (2) measurements of solvation energies of multiply charged metal ions, including explicit quantification of the potential energy surface for charge separation channels, emphasizing environmentally and biologically important examples; (3) binding studies of biologically-relevant molecules to metal cations and protonated systems, with an emphasis on deamidation of asparagine (believed to be a major molecular process in aging); (4) spectroscopic studies of species formed in carbon-hydrogen bond activation reactions by transition metal cations and of metallated biologically relevant molecules; and (5) theoretical work to complement all of the experimental studies in (1) - (4). The research is interdisciplinary, utilizing state-of-the-art physical and analytical methods. Students receiving training in Professor Armentrout's laboratory have gone on to positions in academia and industry.

在这个奖项，由化学系的化学结构，动力学和机制A（CSDM-A）计划资助，教授彼得B。犹他州大学化学系的Armentrout和研究生正在研究带电物质（离子）与中性分子的反应性。正在研究的化学系统包括过渡金属离子，如锌（Zn 2+），镉（Cd 2+）和钨（W+），以及生物相关分子，如氨基酸天冬酰胺，甘氨酸和谷氨酰胺。从这些实验中，他们获得有关反应物和产物分子之间能量变化的信息（热化学）以及有关这些反应发生速度的信息（动力学）。这种定量信息对广泛的科学研究都是有用的。Armentrout教授已经制定了一个不断发展的数据分析程序（CRUNCH），免费提供给世界各地的团体。该计划加强了研究基础设施。这个项目涉及许多学生（本科生和研究生）在研究的各个方面。学生设计和建造仪器，接口数据采集设备，提出和进行实验，运行计算研究，分析实验和理论结果，并准备手稿。在荷兰的用户设施进行研究的机会进一步拓宽了学生的研究和文化体验。Armentrout教授的外展工作包括参加U Week的STEM活动，他参观了几个K-12班级，介绍科学内容和职业机会。Armentrout教授和他的研究生进行了一系列实验，探索阳离子与中性反应伙伴的反应性，使用他们的引导离子束串联质谱仪（GIBMS）仪器。研究包括：（1）过渡金属阳离子反应性的电子态特异性测量，重点是自旋轨道对化学反应性的影响的定量评估;（2）多电荷金属离子的溶剂化能的测量，包括电荷分离通道的势能面的明确量化，强调环境和生物学上重要的例子;（3）生物相关分子与金属阳离子和质子化体系的结合研究，重点是天冬酰胺的脱酰胺化（被认为是衰老的主要分子过程）;（4）过渡金属阳离子在碳氢键活化反应中形成的物质和金属化的生物相关分子的光谱研究;（5）对（1）-（4）中的实验研究进行补充的理论工作。该研究是跨学科的，利用最先进的物理和分析方法。在Armentrout教授实验室接受培训的学生已经在学术界和工业界任职。