Combining the Electronic Desktop with the Chemical Lab Bench

分子结构的概念在化学上的重要性仅次于对化合物的元素组成的了解，因此应该尽早引入。最近成本的下降和机器计算速度的提高使得计算机建模可以用于学士学位水平的教学，就像执业化学家所做的那样。这个项目以有机化学实验室为重点，结合了分子建模、分子力学和电子结构计算。该实验室为学生提供了将分子结构概念应用于阐明化学问题的经验和能力。这种方法建立在该系在计算化学方面的经验基础上，从而扩大了遇到的问题和教授的技术的范围，并强调将结果显示为高质量的分子图像，这些图像可以被操纵和组合，以更好地洞察化学行为的结构基础。

Concepts of molecular structural are second in chemical importance only to knowledge of a compound's elemental composition and should therefore be introduced early. Recent declines in cost and increases in speed of machine computation allow computer modeling to be used for such purposes in baccalaureate level instruction as they have been by practicing chemists. This project focuses on the organic chemistry laboratory, combining molecular modeling, molecular mechanics, and electronic structure calculations. The lab provides students with the experience and ability to apply molecular structural concepts in elucidating chemical problems. The approach builds on the department's experience with computational chemistry, thus expanding the range of problems encountered and techniques taught, and emphasizing display of the results as high-quality molecular images which can be manipulated and combined to provide greater insight into the structural basis for chemical behavior.