Molecular Shape and Polarity

Molecular Shape and Polarity - Molecular Shape and Polarity...

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Molecular Shape and Polarity By Nicole Monteleone Mr. Bob Nueman October 30, 2006
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Purpose The purpose of this lab is to compare predictions of molecules based on the VSEPR model with the results that were obtained by the quantum mechanical calculations to determine the shape and polarity of numerous molecules. Also to build a drug molecule to interact with the given known receptor site. Procedure The molecules were built using the Spartan program. Once the molecule was built, the bond angles and lengths were taken for each molecule that was built after it was optimized. The dipole moments for each of the molecules were also taken. For the drug molecule that was created, the bond lengths were taken at the longest parts to see if it could fit into the specific receptor that was given. Results and Discussion NH 3 Before Optimizing: Bond Lengths: N-H: 1.012 Å H-H: 1.653 Å Bond Angles: H-N-H: 109.47° N-H-H: 35.26° After Optimizing: Bond Lengths: N-H: 1.003 Å Bond Angles: H-N-H: 107.21° Dipole Moment: 1.92D + | away from the H’s V Charge: N-1.087 q H-.361 q
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The rest of the results are all done after optimizing the molecule.
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