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Carboxylic acid aggregation: From anharmonic benchmarks to chemical imaging

羧酸聚集：从非谐波基准到化学成像

基本信息

批准号：
388861488
负责人：
Professor Dr. Martin Suhm
金额：
--
依托单位：
Institut für Physikalische Chemie
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2017
资助国家：
德国
起止时间：
2016-12-31 至 2021-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/388861488?language=en
关键词：
Carboxylic acid aggregation anharmonic benchmarks

项目摘要

Formic acid dimer is among the best studied model systems for hydrogen bonds and the simplest organic representative featuring two of these molecular connections. By combining extensive new results from high sensitivity infrared and Raman studies at low temperature in supersonic vacuum expansions, there is hope to characterize its vibrational states in unprecedented completeness. In this way, an extensive experimental database for the intermolecular dynamics at the limits of current quantum dynamical capabilities of theoretical chemistry can be established. In particular, the splitting of the monomeric vibrational states through their interactions remains insufficiently understood. An international workshop is designed to bring together leading experimentalists and theoreticians in the field towards the end of the project to define the state of knowledge and to identify remaining gaps.Equally important is the characterization of weaker interactions of formic acid molecules with these dimers because of their key role in further aggregation, for the condensed phase and also for highly excited dimer states. Systematic variation of substituents and optimization of technical constraints promises an experiment-based understanding. For this purpose, a spatial characterization of supersonic jets with respect to the distribution of monomers, dimers and trimers is crucial. It is now in reach for the first time by virtue of a hyperspectral imaging FTIR technique, in which two-dimensional gas expansions are probed by infrared absorption in a cluster-, isotope- and molecule-specific way.The final goal of this project is a high level characterization of the vibrational dynamics of an enigmatic molecular pair known for over 1.5 centuries, together with the firm establishment of a new direct absorption technique for the vibrational characterization of two-dimensional gas flows.

甲酸二聚体是研究最好的氢键模型体系之一，也是具有两种分子连接的最简单的有机代表。通过结合广泛的高灵敏度红外和拉曼研究在低温下的超音速真空膨胀的新结果，有希望在前所未有的完整性，其振动状态的特征。通过这种方式，可以在理论化学的当前量子动力学能力的极限下建立广泛的分子间动力学实验数据库。特别是，单体振动态通过它们的相互作用的分裂仍然没有得到充分的理解。一个国际研讨会的目的是汇集领先的实验学家和理论家在该领域接近尾声的项目，以确定知识的状态，并找出剩余的差距。同样重要的是，甲酸分子与这些二聚体的较弱的相互作用的表征，因为它们在进一步聚集的关键作用，为凝聚相，也为高度激发的二聚体状态。取代基的系统变化和技术约束的优化保证了基于实验的理解。为此目的，超音速射流的空间表征相对于单体，二聚体和三聚体的分布是至关重要的。现在，凭借高光谱成像FTIR技术，该技术首次实现了这一目标。在该技术中，通过红外吸收以簇、同位素和分子特定的方式探测二维气体膨胀。该项目的最终目标是对一个神秘分子对的振动动力学进行高水平表征，该分子对已知超过1.5个世纪，以及一个新的直接吸收技术的二维气流的振动特性的坚定建立。

项目成果

期刊论文数量（7）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy.

DOI：
10.1063/1.5043400
发表时间：
2018-09
期刊：
The Journal of chemical physics
影响因子：
0
作者：
K. Meyer;M. Suhm
通讯作者：
K. Meyer;M. Suhm

Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy.

甲酸二聚体中的缓慢单体振动：利用 FTIR 和拉曼喷射光谱提升阶梯

DOI：
10.1063/5.0075272
发表时间：
2021
期刊：
The Journal of chemical physics
影响因子：
0
作者：
Arman Nejad;Katharina A. E. Meyer;Franz Kollipost;Zhifeng Xue;Martin A. Suhm
通讯作者：
Martin A. Suhm

Dinitrogen as a Sensor for Metastable Carboxylic Acid Dimers and a Weak Hydrogen Bond Benchmarking Tool.

二氮作为亚稳态羧酸二聚体的传感器和弱氢键基准测试工具