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

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Molecular Shape and Polarity By: Lionel Sims III Lab Instructor: Roy November 2, 2007
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Results and Discussion: In this lab, a computer program named SPARTAN® was introduced to us and we were made familiar with it before using it to view and craft particular molecules in 3-D imagery in order to gain a better understanding of them and the ways that they work in reacting with other molecules. We also measured the bond angles, bond lengths, and partial charges with the help of the program. After completing with the preset molecules we were to observe, we used a hypothetical drug receptor site to create our own molecule designed to bind to it based on its specifications. Part A – Learning to Use the Software The first molecule that we were to make was a NH3. We used Spartan to measure its bond lengths and angles. Distance between N-H (Ă) 1.012 Distance between H-H (Ă) 1.653 Bond Angle of H-N-H 109.47° Bond Angle of N-H-H 35.26° Next we had to optimize the structure in order to find it at its lowest energy where it was most stable. We told the Spartan program to optimize the structure. The resultant molecule was a little distorted from the one that we made before. Distance between N-H (Ă) 1.003 Distance between H-H (Ă) 1.635 Bond Angle of H-N-H 107.21° Bond Angle of N-H-H 36.40° Next we made another molecule. We used Spartan to make SF 4 . Bond Angle of F1-S-F4
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Molecular Shape and Polarity - Molecular Shape and Polarity...

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