CAREER: Accurate Quantum Chemical Methods for the Chiroptical Properties of Large Molecules

T.丹尼尔克劳福德是由理论和计算化学计划的职业资助的支持，以开发和应用精确的量子化学方法对大分子的手性性质。 他将设计实用的计算工具，用于确定新合成的手性分子的绝对构型，并深入了解光学活性。 他还将开发新的算法，以克服耦合集群理论的多项式缩放。 在他的教育活动中，他将开发一个综合的计算化学课程，在本科化学课程，包括实验室课程的计算实验。大手性分子的光学性质是感兴趣的天然产物的研究，以操纵和合成立体化学纯手性药物。 这项研究计划的最终目标是开发一种计算效率高，准确的方法来计算这些属性从第一原理。 该教育计划的目标不仅是教学生计算化学的基础知识，以及计算技术可能是首选的化学问题分析工具，而且还帮助他们了解为什么以及何时这些工具可能会失败。 实验项目将被收集到一个计算化学手册，将在印刷和网络上出版，供其他化学系使用。

T. Daniel Crawford is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop and apply accurate quantum chemical methods to the chiroptical properties of large molecules. He will design practical computational tools for the determination of the absolute configurations for newly synthesized chrial molecules and for insight into optical activity. He will also develop new algorithms to overcome the polynomial scaling of coupled cluster theory. In his educational activities, he will develop an integrated computational chemistry program across the undergraduate chemistry curriculum, involving computational experiments for the lab courses.Optical properties of large chiral molecules are of interest to natural product research in order to manipulate and synthesize stereochemically pure chiral drugs. The ultimate goal of this research program is to develop a computationally efficient and accuate method for calculating these properties from first princilpes. The goals of this educational program are not only to teach students the fundamentals of computational chemistry and for what chemical problems computational techniques may be the preferred analytical tool, but also to help them understand why and when such tools might fail. The lab projects will be collected into a computational chemistry handbook to be published in print and on the web for use by other chemistry departments.