Advancing Our Knowledge of the Transition Metal-Carbon Bond: Integrating Spectroscopy and Theory

增进我们对过渡金属-碳键的了解:光谱学和理论的结合

基本信息

  • 批准号:
    2154121
  • 负责人:
  • 金额:
    $ 52万
  • 依托单位:
  • 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

项目摘要

With support from the Chemical Structure, Dynamics, and Mechanisms A (CSDM-A) program in the Division of Chemistry, Lucy Ziurys of the University of Arizona and Nathan DeYonker of University of Memphis, respectively, are combining experimental and computational methods to explore the ground electronic states of small molecules containing transition metals. Transition metals play a prominent role in catalysis and biochemistry, but the fundamental properties of chemical bonds between transition metals and carbon remains elusive. Even with modern-day, high-level computer modeling methods, it is difficult to predict the chemical bonding properties of the even simplest metal-carbon bonds. The Ziurys and DeYonker team will work to advance the understanding of transition metal chemistry through the development of sophisticated quantum computational techniques to accurately predict molecular properties of metal-containing species, while using high-resolution spectroscopic measurements to validate the theoretical results. Their discoveries could lead to a better understanding of catalysts used in future clean energy generation and storage applications, as well as the development of new materials with special polymeric or magnetic properties. A diverse group of students at the graduate and undergraduate levels will participate in the project. They will receive valuable training in modern experimental and computational methods and fully participate in the scientific discovery process.High-resolution, gas-phase rotational spectroscopy techniques will be employed in the 4 GHz-850 GHz range to investigate chemical bonding in metal carbide and acetylide species. Metals of interest include Ni, Co, Ti, and Fe. Both millimeter/sub-mm direct-absorption and Fourier transform microwave (FTMW) methods will be used, coupled with well-developed gas-phase synthetic techniques aimed at creating novel, reactive species. The experimental work will be carried out in tandem with ab initio calculations that involve higher-order, single reference coupled cluster and multireference configuration interaction theories. This combined approach will establish the composition of molecular orbitals, bond types, the ground state and the complex manifold of low-lying excited states, spin-orbit effects, and static electron correlations. Many of the targeted species are open-shell and involve spin-orbit and spin-spin couplings, as well as nuclear spin interactions, and thus are challenging both experimentally and computationally. A major goal is to provide predictive theoretical electronic and spectroscopic properties applicable to larger metal-carbon containing molecules relevant to many fields of chemistry, including catalysis, synthesis, materials chemistry, and chemical biology.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.
在化学系化学结构,动力学和机制A(CSDM-A)计划的支持下,亚利桑那大学的Lucy Ziurys和孟菲斯大学的Nathan DeYonker分别结合实验和计算方法来探索含有过渡金属的小分子的基态电子态。过渡金属在催化和生物化学中发挥着重要作用,但过渡金属和碳之间化学键的基本性质仍然难以捉摸。即使使用现代的高级计算机建模方法,也很难预测最简单的金属-碳键的化学键合性质。Ziurys和DeYonker团队将通过开发复杂的量子计算技术来准确预测含金属物质的分子性质,同时使用高分辨率光谱测量来验证理论结果,从而促进对过渡金属化学的理解。他们的发现可以更好地了解未来清洁能源发电和储存应用中使用的催化剂,以及开发具有特殊聚合物或磁性的新材料。研究生和本科生层次的不同学生群体将参加该项目。他们将接受现代实验和计算方法的宝贵培训,并充分参与科学发现过程,将在4 GHz-850 GHz范围内采用高分辨率气相旋转光谱技术,研究金属碳化物和乙炔化物物种的化学键合。感兴趣的金属包括Ni、Co、Ti和Fe。毫米/亚毫米直接吸收和傅里叶变换微波(FTMW)方法将被使用,再加上完善的气相合成技术,旨在创造新的,反应性的物种。实验工作将与涉及高阶、单参考耦合簇和多参考构型相互作用理论的从头计算一起进行。这种结合的方法将建立分子轨道的组成,键型,基态和复杂的多方面的低洼激发态,自旋轨道效应,静态电子相关性。许多目标物种是开壳层的,涉及自旋轨道和自旋自旋耦合,以及核自旋相互作用,因此在实验和计算上都具有挑战性。主要目标是提供适用于与许多化学领域相关的较大含金属碳分子的预测理论电子和光谱性质,包括催化,合成,材料化学和化学生物学。该奖项反映了NSF的法定使命,并通过使用基金会的知识价值和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

期刊论文数量(2)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
A computational and spectroscopic study of MgCCH (X 2 Σ + ): towards characterizing MgCCH +
MgCCH (X 2 Σ ) 的计算和光谱研究:表征 MgCCH
  • DOI:
    10.1080/00268976.2023.2267135
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    1.7
  • 作者:
    Burns, Joseph E.;Cheng, Qianyi;Fortenberry, Ryan C.;Sun, Ming;Zack, Lindsay N.;Zaveri, Trishal;DeYonker, Nathan J.;Ziurys, Lucy M.
  • 通讯作者:
    Ziurys, Lucy M.
Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations
使用朗道齐纳理论结合轨迹模拟计算离子与离子相互中和速率常数的中性气体压力依赖性
  • DOI:
    10.1063/5.0168609
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Liu, Zhibo;Roy, Mrittika;DeYonker, Nathan J.;Gopalakrishnan, Ranganathan
  • 通讯作者:
    Gopalakrishnan, Ranganathan
{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

数据更新时间:{{ journalArticles.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ monograph.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ sciAawards.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ conferencePapers.updateTime }}

{{ item.title }}
  • 作者:
    {{ item.author }}

数据更新时间:{{ patent.updateTime }}

Lucy Ziurys其他文献

Lucy Ziurys的其他文献

{{ item.title }}
{{ item.translation_title }}
  • DOI:
    {{ item.doi }}
  • 发表时间:
    {{ item.publish_year }}
  • 期刊:
  • 影响因子:
    {{ item.factor }}
  • 作者:
    {{ item.authors }}
  • 通讯作者:
    {{ item.author }}

{{ truncateString('Lucy Ziurys', 18)}}的其他基金

Observational and Laboratory Studies of the Evolution of Circumstellar Material
星周物质演化的观测和实验室研究
  • 批准号:
    2307305
  • 财政年份:
    2023
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
Following the Molecular History of Stellar Ejecta: Combining Observations with Laboratory Spectroscopy and Imaging
追踪恒星喷射物的分子历史:将观测与实验室光谱和成像相结合
  • 批准号:
    1907910
  • 财政年份:
    2019
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
Probing the Metal-Carbon Bond: High Resolution Spectroscopy of Grignard Reagents and 3d Metal Carbon Clusters
探测金属-碳键:格氏试剂和 3d 金属碳簇的高分辨率光谱
  • 批准号:
    1565765
  • 财政年份:
    2016
  • 资助金额:
    $ 52万
  • 项目类别:
    Continuing Grant
Following the Chemical History of Stellar Ejecta through Molecular Observations and Laboratory Spectroscopy
通过分子观测和实验室光谱学追踪恒星喷射物的化学历史
  • 批准号:
    1515568
  • 财政年份:
    2015
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
MRI: Development of a State-of-the-Art Multiband Receiver for Arizona Radio Observatory's New ALMA Antenna
MRI:为亚利桑那射电天文台的新型 ALMA 天线开发最先进的多频段接收器
  • 批准号:
    1531366
  • 财政年份:
    2015
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
Investigating the Chemistry of Circumstellar Material through Millimeter-wave Observations and Laboratory Spectroscopy
通过毫米波观测和实验室光谱研究星周材料的化学
  • 批准号:
    1211502
  • 财政年份:
    2012
  • 资助金额:
    $ 52万
  • 项目类别:
    Continuing Grant
The Arizona Radio Observatory: Surveying the ISM through Millimeter and Sub-millimeter Spectroscopy
亚利桑那射电天文台:通过毫米波和亚毫米波谱仪调查 ISM
  • 批准号:
    1140030
  • 财政年份:
    2012
  • 资助金额:
    $ 52万
  • 项目类别:
    Continuing Grant
High-Resolution Spectroscopy of 3d Metal-Containing Compounds: Insights into Bond Activation, Catalysis, and Synthesis
3d 含金属化合物的高分辨率光谱:深入了解键活化、催化和合成
  • 批准号:
    1057924
  • 财政年份:
    2011
  • 资助金额:
    $ 52万
  • 项目类别:
    Continuing Grant
A Sideband-Separating Receiver at 385-500 GHz: Advancing Spectroscopic Frontiers at Sub-Millimeter Wavelengths
385-500 GHz 的边带分离接收器:推进亚毫米波长的光谱前沿
  • 批准号:
    0905288
  • 财政年份:
    2009
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
Following Refractory Elements from Circumstellar Ejecta to the Interstellar Medium: A Combined Laboratory and Observational Study
追踪从星周喷射物到星际介质的难熔元素:实验室和观测相结合的研究
  • 批准号:
    0906534
  • 财政年份:
    2009
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant

相似国自然基金

基于OUR-HPR综合测量调控生物除磷过程的原理
  • 批准号:
    50908241
  • 批准年份:
    2009
  • 资助金额:
    20.0 万元
  • 项目类别:
    青年科学基金项目

相似海外基金

Listening to Our Communities About Indigenous Women's STBBI Prevention: National Knowledge Translation Planning Event
聆听社区关于土著妇女 STBBI 预防的意见:国家知识翻译规划活动
  • 批准号:
    487946
  • 财政年份:
    2023
  • 资助金额:
    $ 52万
  • 项目类别:
    Miscellaneous Programs
ISLS 2023: Building Knowledge and Sustaining Our Community: ISLS Doctoral Consortium and Early Career Workshops
ISLS 2023:积累知识并维持我们的社区:ISLS 博士联盟和早期职业研讨会
  • 批准号:
    2321593
  • 财政年份:
    2023
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
Advancing our knowledge of viral membrane fusion and of IDP-membrane interactions by ESR
通过 ESR 增进我们对病毒膜融合和 IDP-膜相互作用的了解
  • 批准号:
    10798605
  • 财政年份:
    2023
  • 资助金额:
    $ 52万
  • 项目类别:
Advancing our knowledge of viral membrane fusion and of IDP-membrane interactions by ESR
通过 ESR 增进我们对病毒膜融合和 IDP-膜相互作用的了解
  • 批准号:
    10552109
  • 财政年份:
    2023
  • 资助金额:
    $ 52万
  • 项目类别:
Advancing our knowledge of two iconic freshwater mega-fishes in and around Algonquin Park to inform management and conservation
增进我们对阿冈昆公园及其周边地区两种标志性淡水巨型鱼类的了解,为管理和保护提供信息
  • 批准号:
    578512-2022
  • 财政年份:
    2022
  • 资助金额:
    $ 52万
  • 项目类别:
    Alliance Grants
This project will advance our scientific knowledge of the subject by investigating the following topics:
该项目将通过研究以下主题来增进我们对该主题的科学知识:
  • 批准号:
    2431344
  • 财政年份:
    2020
  • 资助金额:
    $ 52万
  • 项目类别:
    Studentship
SaTC: CORE: Medium: Knowledge Work and Coordination to Improve O&M and IT Collaboration to Keep Our Buildings Smart AND Secure
SaTC:核心:中:知识工作和协调以提高 O
  • 批准号:
    1932769
  • 财政年份:
    2019
  • 资助金额:
    $ 52万
  • 项目类别:
    Standard Grant
Shielding our futures: storytelling with ancestral and living knowledge
保护我们的未来:用祖先和生活知识讲故事
  • 批准号:
    IN190100014
  • 财政年份:
    2019
  • 资助金额:
    $ 52万
  • 项目类别:
    Discovery Indigenous
Sharing Our Language of Land, Water, and Territory as an Indigenous Determinant of Health: Developing a Culturally Grounded Videographic Knowledge Translation Tool from the "First Nations Health and Wellness Indicator Development in British Columbia" Stud
分享我们的土地、水和领土语言作为健康的土著决定因素:从“不列颠哥伦比亚省原住民健康和保健指标开发”项目中开发基于文化的视频知识翻译工具
  • 批准号:
    404498
  • 财政年份:
    2019
  • 资助金额:
    $ 52万
  • 项目类别:
    Miscellaneous Programs
Gii Minwaajimo Mindimooyenyag Gikendaasowin - Holding our World Together Women's Knowledge(s) and Stories
Gii Minwaajimo Mindimooyenyag Gikendaasowin - 让我们的世界团结在一起 女性知识和故事
  • 批准号:
    373880
  • 财政年份:
    2017
  • 资助金额:
    $ 52万
  • 项目类别:
    Operating Grants
{{ showInfoDetail.title }}

作者:{{ showInfoDetail.author }}

知道了