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

在这个由化学部门实验物理化学项目资助的项目中，Ault将研究过渡金属化合物中的氧化/还原反应。具体来说，这些包括金属氧化合物，以氯化铬，CrCl2O2，三氧化钒，OVCl3和甲基三氧化铈，CH3ReO3为原型系统。另一类要研究的体系是有机过氧化物，过氧化氢是其原型。这项工作的目标是：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)实验结果与高水平从头计算结果的比较；4)这些反应的机理研究。虽然对化学有内在的兴趣，但这项工作的结果将有广泛的应用，从有机合成到CVD薄膜形成。PI在让研究生和本科生参与他的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。

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.