Introduction

Introduction - the anti conformations. The bond energies...

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Peter Serafini 10-21-09 Molecular Modeling Part I Introduction The computational program “GaussView” was used to visualize molecules and calculate the energies of compounds. Specifically, we compared the structures of compounds by measuring bond strength, dipole moments, bond length, and bond angles. GaussView was also used to look at the different dihedral angles of butane, and compare the stability of alkenes. Results I. Methane’s angle is 109.471, with a bond length of 1.0829A Ethane’s bond angle is 109.471, with a bond length of 1.5420 Ethylene’s bond angle is 116.217, with a bond length of 1.3151 Acetylene’s bond angle is 180, with bond length of 1.05073 or 1.18764 II. The results of changing the dihedral angle of butane to 0, 60, 120, 180, 240, 300: Dihedral Angle Bond Energies 0 -156.4312440 60 -156.4324393 120 -156.43124391 180 -156.43246676 240 -156.43124399 300 -156.43124398 It is to be expected that the energies were higher for eclipsing interactions than for
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Unformatted text preview: the anti conformations. The bond energies are the highest when the dihedral angles are 60 and 180. The trends in the textbook. III. The energy of the bonding orbitals of the sigma bond in H2 was -0.59424A, and the energy of the antibonding orbitals was 0.26570A. The antibonding was higher in energy because the electrons are repelling each other. This is expected. IV. Name Structure Dipole Moment Ethyl bromide Br 3.2117 O H H 2.6584 Acetone O 3.1381 Methyl Amine 1.7468 Diethyl Ether O 3.5740 Cyanamide H 2 N N 2.5824 Methanol OH H H H 2.1227 Formic Acid OH O 1.77 Ester O O H 1.7712 Formanyde O NH 2 H 4.118 V. The stability of alkenes shows 1-hexene being the least stable alkene according to the bond energies. 1-hexene-232.88166065 E-3-hexene-232.25405259 Z-3-hexene-232.25101379 2-methyl-2pentene-233.4432694 2, 3 dimethyl 2 butene-232.88240740 Discussion...
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This note was uploaded on 11/25/2009 for the course BI 379 taught by Professor Kavaler during the Spring '09 term at Colby.

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Introduction - the anti conformations. The bond energies...

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