Integration of Computational Chemistry into the Undergraduate Curriculum

9452373穆勒分子轨道和分子力学计算正在迅速成为执业化学家的常规工具。此外，当这些方法与高质量的计算机图形相结合时，允许学生操纵和旋转结构，可以提供对结构和粘合的许多概念的见解。这项提议要求支助购买一个由四个Silicon Graphics Indy工作站组成的网络，该工作站配备了Spartan软件包。这些工作站和程序的使用将在二年级有机化学课程的讲课和实验室中实施。在此基础上，我们将在高级实验室课程以及物理化学和药物化学课程中使用这些工作站进行学生项目。因为SGI已经开发了一个图形用户界面，允许学生在不了解Unix的情况下操作该系统，而且因为Spartan具有图形功能，允许学生轻松地执行计算和操作3D结构和轨道表示，我们相信该程序适合于二年级的有机学生。由于有机化学中的前沿分子轨道理论、立体化学、构象效应和空间应变等主题涵盖了结构和反应活性之间的关系，本课程提供了一个理想的切入点。学生将在秋季有机课程中接受有关使用这些乐器的监督和有组织的培训。在二年级时熟悉了在工作站上运行的程序的操作，高年级学生将被鼓励在高级实验室和讲座课程中使用这些工具进行更复杂的应用。

9452373 Mueller Molecular orbital and molecular mechanics calculations are fast becoming routine tools of the practicing chemist. Furthermore, these methods when combined with high quality computer graphics, which allow students to manipulate and rotate structures, can provide insights into many concepts of structure and bonding. This proposal requests support for the purchase of a network of four Silicon Graphics Indy workstations equipped with the software package Spartan. The use of these workstations and program will be implemented in both lecture and laboratory in the sophomore organic chemistry courses. Building on this foundation, we will use the workstations for student projects in Advanced Lab courses and in Physical and Medicinal chemistry courses. Because SGI has developed a GUI that will allow students to operate the system without knowledge of UNIX and because Spartan has graphical features that will allow students to easily perform calculations and manipulate 3D structural and orbital representations, we believe that this program is appropriate for sophomore organic students. Since the relationship between structure and reactivity are covered through the topics of frontier molecular orbital theory, stereochemistry, conformational effects, and steric strain in organic chemistry, this course provides an ideal entry point. Students will receive supervised and structured training on the use of these instruments in fall term organic. Having become familiar while sophomores with the operation of the program running on the workstation, upperclassmen will be encouraged to use these tools for more sophisticated applications in advanced level laboratory and lecture courses.