6 molecular shape and polarity - Results and Discussion:...

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Results and Discussion: The bond lengths, bond angles, dipole moment, and charges for NH 3 , SF 4 , CH 3 Cl, PCl 5 , and NO 3 - were determined using the Spartan ® software program. Then, a sample drug molecule was created to make a given receptor site. The drug molecule had to match the receptor site in terns of length, width, charge, and other aspects. Part A: NH 3 A molecule of ammonia (NH 3) was built and its bond lengths and bond angles were measured. N-H bonds (all 3): 1.012Å H-H bond: 1.653Å H-N-H angle (all 3): 109.47º N-H-H angle: 35.26º Next, the structure was optimized to determine which properties the molecule has at its lowest energy. Bond Lengths: 1.003Å H-N-H angle: 109.47º N-H-H angle: 36.40º The polarity of ammonia and the partial charges on each of the atoms were also calculated. Dipole moment: 1.92 dye, towards N atom Charge on N: -1.087 Charge on H (all 3): 0.364 SF 4 A model of SF 4 was next created, and its bond lengths, bond angles, dipole moment, and partial charges were calculated. Axial S-F bond length: 1.632Å
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This note was uploaded on 04/14/2008 for the course CHEM 007 taught by Professor Staff during the Fall '07 term at Cornell University (Engineering School).

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6 molecular shape and polarity - Results and Discussion:...

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