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.

这项来自化学结构，动力学和机制的赠款 - A计划支持伊利诺伊州南部伊利诺伊大学爱德华兹维尔的Leah O’Brien教授的合作研究项目，以及密苏里大学圣的James O’Brien教授和Jack Harms教授。路易。他们使用高分辨率电子光谱研究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修饰的方式，从而有价值的洞察力对较大的含金属分子的性质，这些分子难以直接研究。研究参与者通过各种活动来获得广泛的技能，包括仪器的开发，使用光吸收和/或发射光谱方法的数据收集以及数字数据分析。该项目继续在小学的本科机构和一所大型研究生中，教职员工和学生的机构间合作。它增强了大学的研究基础设施，并培养学生和教师具有当代光谱和仪器开发方面的技能。该项目还包含一项外展计划，允许才华横溢的高中学生参与研究。O'Brien群体使用腔内激光吸收光谱，并结合了高分辨率傅立叶傅立叶变换检测（ILS-FTS）。产生感兴趣的分子的血浆排放技术，工业中使用的是雇员直流电流（DC）和射频（RF）脉冲DC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，具有多种同位素学物种的物种的质量独立参数）。这些常数用于开发分子的能级图和势能曲线，甚至可以通过电子野外迁移效应来瞥见金属核us，该效应最近以含铂的分子为特征。这些参数可以将实验结果与同事Wenli Zou教授的持续高级计算结果进行比较。这项工作增强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NSF的法定任务，并被认为是通过基金会的智力优点和更广泛的影响来评估来支持的。

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.