P847: Computation and molecular visualization in the inorganic synthesis laboratory [WITHDRAWN]

Author: Elisabeth T. Bell-Loncella, University of PIttsburgh at Johnstown, USA

Co-Author:

Date: 8/6/14

Time: 4:20 PM4:40 PM

Room: LMH 176

Related Symposium: S55

Molecular modeling and simulation methods play a vital and growing role in modern chemical research. As chemists we readily translate molecular formulas into ball-and-stick “tinker toys” to represent the structure. However, such crude models cannot demonstrate relative size, bond angles, or bond distances. Computational software provides visualization capabilities, and allows students to compute molecular properties important to understanding chemical reactions. Projects in the Inorganic Synthesis laboratory challenge students to use experimental and computational results to characterize the complexes formed. Given an experimental procedure, students prepare a series of cobalt amine complexes in which one or two of the ligands are unknown. Using spectroscopic and computational methods, students identify the complexes. These examples involve geometric and linkage isomerism. The guiding principle behind this integration of molecular modeling in inorganic synthesis and examples from the spring 2014 class will be presented.