权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

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.

在这项由化学系化学结构、动力学和机制A(CSDM-A)计划资助的奖项中，犹他大学化学系的Peter B.Armentrout教授和研究生研究人员正在研究带电物种(离子)与中性分子的反应性。正在研究的化学体系包括过渡金属离子，如锌(锌)、镉(镉)和钨(W+)，以及与生物相关的分子，如氨基酸天冬酰胺、甘氨酸和谷氨酰胺。从这些实验中，他们获得了关于反应物和产物分子之间的能量变化的信息(热化学)以及关于这些反应发生的速度的信息(动力学)。这样的定量信息对广泛的科学努力是有用的。阿门特劳特教授制作了一个不断发展的数据分析程序(Crunch)，全世界的团体都可以免费使用。这项计划加强了研究的基础设施。这个项目涉及到许多学生(本科生和研究生)在各个方面的研究。学生设计和建造仪器，接口数据采集设备，提出和进行实验，进行计算研究，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扩大了学生的研究和文化体验。阿门特劳特教授的外展努力包括参加U周的STEM，在这一周中，他访问了几个K-12课程，介绍科学内容和职业可能性。Armentrout和他的研究生使用他们的导引离子束串联质谱仪(GIBMS)进行了一系列实验，探索阳离子与中性反应伙伴的反应性。研究包括：(1)过渡金属阳离子反应性的电子态测量，重点是对自旋-轨道对化学反应活性影响的定量评估；(2)多电荷金属离子的溶剂化能的测量，包括电荷分离通道势能面的明确量化，强调环境和生物方面的重要例子；(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(据信是老化过程中的主要分子过程)；(4)过渡金属阳离子和金属生物相关分子在碳氢键活化反应中形成物种的光谱研究；以及(5)理论工作，以补充(1)-(4)中的所有实验研究。这项研究是跨学科的，利用了最先进的物理和分析方法。在阿门特劳特教授的实验室接受培训的学生已经进入了学术界和工业界。