Collaborative Research: Spectroscopic Studies of Metal-Containing Diatomics and Field Shift Effects

合作研究：含金属双原子的光谱研究和场移效应

• 批准号: 1955773
• 负责人: James O'Brien
• 金额: $ 32万
• 依托单位: University of Missouri-Saint Louis
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-09-01 至 2024-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1955773&HistoricalAwards=false
• 关键词: Collaborative; Research; Spectroscopic; Studies; Metal

This grant from the Chemical Structure, Dynamics, and Mechanisms-A program supports the collaborative research projects of Professor Leah O’Brien at Southern Illinois University Edwardsville and Professors James O’Brien and Jack Harms at the University of Missouri-St. Louis. They use high-resolution electronic spectroscopy to investigate small, metal-containing molecules. These studies help to explain the way that metal ions are modified when they form chemical bonds, providing valuable insight into the nature of larger metal-containing molecules that are difficult to study directly. Research participants acquire a wide range of skills through a combination of activities, including development of instrumentation, data collection using light-absorption and/or emission spectroscopic methods, and digital data analysis. This project continues an inter-institutional collaboration of faculty and students at a primarily undergraduate institution and a major research university. It enhances the research infrastructure at both universities and develops students and faculty with skills in contemporary spectroscopy and instrument development. The project also contains an outreach program that allows talented high school students to participate in the research.The O'Brien groups use intracavity laser absorption spectroscopy combined with high resolution Fourier transform detection (ILS-FTS). The plasma discharge techniques to produce the molecules of interest employ direct current (DC) and radio frequency (RF) pulsed DC plasma generators as used in industry. The spectra are rotationally analyzed to obtain new and/or improved molecular constants (e.g., transition energy, rotational and vibrational constants, angular momentum coupling constants, mass-independent parameters for species with multiple isotopologues). These constants are used to develop energy level diagrams and potential energy curves for molecules and may even provide a glimpse of the metal nucleus through the electronic field-shift effect, which was recently characterized for platinum-containing molecules. These parameters enable comparison of the experimental results with on-going, high-level computational results from colleague Prof. Wenli Zou for these small molecules. This work enhances our understanding of metal-ligand interactions, periodic trends for metal-ligand binding, and provides insight on metal-catalyzed reactions.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.

这项资助来自化学结构、动力学和机理a项目，用于支持南伊利诺伊大学爱德华兹维尔分校的Leah O 'Brien教授和密苏里大学圣路易斯分校的James O 'Brien教授和Jack Harms教授的合作研究项目。路易。他们使用高分辨率电子光谱学来研究含金属的小分子。这些研究有助于解释金属离子在形成化学键时发生修饰的方式，为研究难以直接研究的较大含金属分子的性质提供了有价值的见解。研究参与者通过一系列活动获得广泛的技能，包括开发仪器，使用光吸收和/或发射光谱方法收集数据，以及数字数据分析。该项目继续了一所主要本科院校和一所主要研究型大学的教师和学生之间的机构间合作。它加强了两所大学的研究基础设施，并培养了具有当代光谱学和仪器开发技能的学生和教师。该项目还包括一个让有才华的高中生参与研究的外展计划。O'Brien小组使用腔内激光吸收光谱结合高分辨率傅立叶变换检测（ILS-FTS）。产生感兴趣的分子的等离子体放电技术采用工业上使用的直流（DC）和射频（RF）脉冲直流等离子体发生器。对光谱进行旋转分析，以获得新的和/或改进的分子常数（例如，过渡能，旋转和振动常数，角动量耦合常数，具有多个同位素的物质的质量无关参数）。这些常数用于开发分子的能级图和势能曲线，甚至可以通过电子场移效应提供金属核的一瞥，这种效应最近被表征为含铂分子。这些参数可以将实验结果与同事邹文丽教授正在进行的高水平计算结果进行比较。这项工作提高了我们对金属-配体相互作用的理解，金属-配体结合的周期性趋势，并提供了对金属催化反应的见解。该奖项反映了美国国家科学基金会的法定使命，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

Analysis of the newly observed [15.05]0+ – X3Σ–(0+) transition of WS observed using intracavity laser spectroscopy with Fourier-transform detection

使用腔内激光光谱和傅里叶变换检测对新观察到的 WS 的 [15.05]0 → X3β–(0 ) 跃迁进行分析

• DOI: 10.1016/j.jms.2021.111430
• 发表时间: 2021
• 期刊: Journal of Molecular Spectroscopy
• 影响因子: 1.4
• 作者: Bales, Kristin N.;Harms, Jack C.;O'Brien, James J.;O'Brien, Leah C.
• 通讯作者: O'Brien, Leah C.

Analysis of the (0,0) band of the new [15.3]Ω=3/2 – X 2Π3/2 electronic transition of PtF using intracavity laser spectroscopy

利用腔内激光光谱分析 PtF 的新 [15.3]Ω=3/2 × 2Î 3/2 电子跃迁的 (0,0) 能带

• DOI: 10.1016/j.jms.2021.111517
• 发表时间: 2021
• 期刊: Journal of Molecular Spectroscopy
• 影响因子: 1.4
• 作者: Welch, Caroline A.;Harms, Jack C.;O'Brien, James J.;O'Brien, Leah C.
• 通讯作者: O'Brien, Leah C.