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

T. Daniel Crawford获得了美国理论与计算化学项目的CAREER资助，致力于开发和应用精确的量子化学方法来研究大分子的热学性质。他将设计实用的计算工具，以确定新合成的chrial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来克服耦合聚类理论的多项式缩放。在他的教育活动中，他将在本科化学课程中开发一个综合的计算化学课程，包括实验课的计算实验。大手性分子的光学性质是天然产物研究的重要内容，是操纵和合成立体化学纯手性药物的基础。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，从第一性原理计算这些性质。这一教育计划的目标不仅是教给学生计算化学的基础知识，以及对于哪些化学问题，计算技术可能是首选的分析工具，而且还帮助他们理解为什么以及何时这些工具可能失败。这些实验项目将被收集到一本计算化学手册中，以印刷品和网络形式出版，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.