ChemDraw Lab (1)

ChemDraw Lab (1) - An Introduction to Molecular Modeling...

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An Introduction to Molecular Modeling; Chem 3D Experiment Abstract: I used ChemBioDraw3D to investigate the features of butane. After building molecules and using MM2 to minimize energy, I finally figured out its most stable state. The dihedral driver in the program shows the total energy of the molecule. Introduction: The purpose of this experiment is to observe the conformational properties of alkanes. ChemBio3D Ultra provides the virtual 3D models of molecules. It has the software to find the most stable status of the molecules through the molecular mechanics model (MM2). MM2 looks for angles to conform to a minimum energy configuration. MM2 uses the effects of bond stretching, compression, bond bending, torsional strain, and Van der Waals interactions. Comparisons to standard values relieve as much stress as possible from these interactions, thus transforming the molecule into its most stable form. This software is very useful for chemists and biologists when they verify the stability of chemical compounds and biological complexes. Table of Reagents: Compound/Reagent MW (g/mol) Butane 58.12 2-chloro-butane 92.45 Procedure: After drawing the butane, the energy of the molecule was lowered by selecting each carbon in order. Second of all, go to “Calculations”, “MM2”, “Minimize Energy” , and hit
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This note was uploaded on 01/27/2012 for the course CHEM CHEM-UA taught by Professor Jones during the Fall '11 term at NYU.

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ChemDraw Lab (1) - An Introduction to Molecular Modeling...

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