Molecular Modeling Part II

Molecular Modeling Part II - Molecular Modeling Part II re...

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are high in energy for acetylene because they try to stabilize some of the charge from the triple bond. Ethane has a single bond, so the hydro acetic acid, fluorine is more electron withdrawing than chlorine, so the hydrogen will have a greater charge. In comparing ethanol to phenol, pounds are the same and they are more stable than the primary butyl cation because the charge for the 1° is less spread out over the molecul Molecular Modeling Part II Peter Serafini Section C November 9, 2009 Introduction GaussView and Gaussian programs can be used to build molecules, and understand how molecules are related to each other. Molecules can be built and optimized to determine bond energies, bond angles, relative acidities, and relative stabilities of cations or alkenes. For example, after chair conformations of methylcyclohexane and tert-butylcyclohexane were built and optimized, their energies were recorded, and the equilibrium ratios [equatorial]/[axial] were computed. All molecules were optimized using the semi-empirical AM1 method. Results and Discussion Part I: Substituted cyclohexanes As a trend, cyclohexanes prefer large groups to be equatorial, and a compound that is more stable
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Molecular Modeling Part II - Molecular Modeling Part II re...

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