Developing Integrated Molecular Modeling, Dynthesis & Spectroscopy Laboratories

本计画旨在探讨将分子模拟融入大学化学课程的问题。 目标是发展一系列综合的分子建模，合成和光谱实验室。 分子建模在合成实验室内的整合允许一个独特的教育经验。 学生们能够使用基于计算机的分子建模的背景下，密切模仿其在化学研究中的应用。 这使学生能够使用分子建模作为分子设计工具，以帮助他们选择合成目标。 它还允许他们批判性地查看分子建模的结果，因为他们将结果与他们制备的复合物的物理性质进行比较。 实验包括一个分子建模阶段，学生在其中模拟一系列结构相似的复合物。 该建模之后是分子建模结果的分析。 然后，学生们对他们模拟的复合物的物理性质进行一些预测，并选择在实验室中制备的复合物。 学生们在实验室里准备复合物，并研究它们的化学性质。 实验的最后阶段包括将他们制备的化合物的实际物理性质与他们在分子建模练习后所做的预测进行比较。 基于万维网的教程用于帮助学生使用该高速缓存分子建模包，以减少教授学生分子建模计算机界面的细节所需的动手时间。 最初的建模/合成/光谱实验正在设计，测试和实施的无机化学实验室，可以扩展到本科课程的其他部分。 *

This project addresses the problem of integrating molecular modeling into the undergraduate chemistry curriculum. The objective is to develop a series of integrated molecular modeling, synthesis, and spectroscopy laboratories. The integration of molecular modeling within a synthetic laboratory allows for a unique educational experience. The students are able to use computer-based molecular modeling within a context that closely mimics its application in chemical research. This allows the students to use molecular modeling as a molecular design tool to assist them in the choice of synthetic targets. It also allows them to critically view the results of molecular modeling as they compare the results to physical properties of the complexes they prepare. The experiments consist of a molecular modeling phase in which the students model a series of structurally similar complexes. This modelling is followed by an analysis of the molecular modeling results. The students then make some predictions about the physical properties of the complexes they modeled and select which complexes to prepare in the laboratory. The students prepare the complexes in the laboratory, and they study their chemical properties. The final phase of the experiment involves a comparison of the actual physical properties of the compounds they prepared with the predictions they made following the molecular modeling exercises. World Wide Web based tutorials are used to assist the students in the use of the CAChe molecular modeling package to reduce the amount of hands-on time needed to teach the students the details of the molecular modeling computer interface. The initial modeling/synthesis/spectroscopy experiments are being designed, tested, and implemented for the inorganic chemistry laboratory and can be expanded to other parts of the undergraduate curriculum. *