US-France Cooperative Research: Structure/Reactivity Relationships in Transition Metal Chemistry

该奖项将支持肯尼思博士之间的合作研究 位于布卢明顿的印第安纳州大学的考尔顿和他的同事们， Odile Eisenstein，理论化学实验室，大学 巴黎南部 该项目将联合收割机的优势，巴黎 实验室，这在应用半经验的悠久传统 量子化学，结合印第安纳州小组的经验 实验性和严格的量子化学。 正在进行的实验的理论分析的联合计划 将进行无机和有机金属化学。 的 理论将在两个层面上：一，一个半经验的程序 它利用分子对称性和原子参数 对实验化学家来说直观的透明度， 第二种更严格更普遍 的 拟调查的具体专题涵盖范围广泛， 无机和有机金属领域的基本重要主题 化学：有机合成试剂，分子氢 配体、烯属配体的氢化和偶联，以及 桥连多金属化合物的结构和动力学。 复杂的“从头算”计算将用于探测 实验数据中的微妙影响被怀疑是 控制，以及测试的可靠性， 半经验分子轨道方法

This award will support collaborative research between Dr. Kenneth Caulton and colleagues at Indiana University, Bloomington, and Dr. Odile Eisenstein, Laboratory for Theoretical Chemistry, University of Paris-Sud. The project will combine the strengths of the Paris laboratory, which has a long tradition in applied semi-empirical quantum chemistry, with the experience of the Indiana group in experimental and rigorous quantum chemistry. A joint program of theoretical analysis of on-going experimental inorganic and organometallic chemistry will be carried out. The theory will be on two levels: one, a semi-empirical procedure which employs molecular symmetry and atomic parameters (properties) of intuitive transparency to experimental chemists, and a second which is more rigorous and more general. The specific topics to be investigated cover a broad range of fundamentally significant themes in inorganic and organometallic chemistry: reagents for organic synthesis, molecular hydrogen as a ligand, hydrogenation and coupling of olefinic ligands, and the structure and dynamics of bridged multimetal compounds. Sophisticated "ab initio" calculations will be used to probe experimental data where subtle influences are suspected to be controlling, as well as to test the reliability of the semi-empirical molecular orbital methods.