Matrix Isolation and Theoretical Studies of the Reactivity of High Valent Transition Metal Compounds

高价过渡金属化合物的基体分离和反应活性的理论研究

• 批准号: 0243731
• 负责人: Bruce Ault
• 金额: $ 38.42万
• 依托单位: University of Cincinnati Main Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-07-01 至 2007-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0243731&HistoricalAwards=false
• 关键词: Matrix; Isolation; Theoretical; Studies; Reactivity

In this project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Ault will investigate the oxidation/reduction reactions in transition metal compounds. Specifically, these include metal oxo compounds, using chromyl chloride, CrCl2O2, vanadium oxytrichloride, OVCl3, and methyltrioxorhenium, CH3ReO3, as prototype systems. Another class of systems to be studied is the organic peroxides of which hydrogen peroxide is the prototype. The goals of this work are: 1)Identification of the key intermediates in the reaction pathway; 2) Sspectroscopic and structural characterizations of the intermediates; 3) Ccomparison of the experimental results with those obtained from high level ab initio calculations; and 4) Mechanistic studies of these reactions.While of intrinsic interest to chemistry, the results of this work will have wide applications ranging from organic synthesis to CVD thin film formation. The PI has an excellent record of involving graduate and undergraduate students in his research. They receive valuable training in preparation for advanced studies and entry into the scientific/technological workforce.

在这个由化学部实验物理化学计划资助的项目中，奥尔特将研究过渡金属化合物的氧化/还原反应。具体地，这些包括金属氧代化合物，使用铬酰氯CrCl 2 O2、氧化钒OVCl 3和甲基三氧化铼CH 3ReO 3作为原型系统。 另一类待研究的体系是有机过氧化物，其中过氧化氢是原型。 本工作的目的是：1）鉴定反应途径中的关键中间体; 2）中间体的光谱和结构表征; 3）将实验结果与高级从头算结果进行比较;和4）这些反应的机理研究。虽然对化学有内在的兴趣，本工作的结果将具有广泛的应用范围，从有机合成到CVD薄膜的形成。 PI在研究生和本科生参与研究方面有着出色的记录。 他们接受宝贵的培训，为深造和进入科学/技术工作队伍做准备。