ChemDraw Lab

ChemDraw Lab - Saaniya Contractor Dorothee Borchmann T/R...

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Saaniya Contractor 5/26/11 Dorothee Borchmann T/R 1pm Conformational Analysis Models; Chem 3D Experiment Abstract: We used ChemBioDraw3D Ultra to explore the features of butane. We constructed it in a ball and stick model and used MM2 to reduce it to its most stable state. The dihedral driver in the program was used to observe the total energy of the molecule. Introduction: The purpose of this experiment is to explore the conformational properties of alkanes by using ChemBioDraw3D Ultra (for PCs). ChemBio3D Ultra is a computer program developed to show the virtual 3D models of molecules. ChemBio3D Ultra has the ability to calculate the energies through the molecular mechanics model (MM2). MM2 operates on the idea that a molecule alters bond lengths and angles to conform to a minimum energy configuration. To achieve this minimum, the computer simulates the effects of “bond stretching, compression, bond bending, torsional strain, Van der Waals interactions, and electrostatic interactions.” Comparisons to standard values allow for the computer to relieve as much stress as possible from these interactions, thus allowing the molecule to take its most stable form. This is useful for scientists when they are trying to determine the stability of compounds and biological complexes. Table of Reagents: Compound/Reagent MW (g/mol) Butane 58.12 2-chloro-butane 92.45 Procedure: - After using the to make the butane, the energy of the molecule was lowered
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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 - Saaniya Contractor Dorothee Borchmann T/R...

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