Molecular Shape and Polarity

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

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Molecular Shape and Polarity By Kolene McDade TA: Subhadeep Banerjee May 7, 2009
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Results and Discussion: The shapes and polarities of NH 3 , NO 3 - , CH 2 Cl 2 , and SO3 2-  were analyzed  using the CAChe TM  computer software program. The bond lengths, bond angles,  and partial charges were calculated. The data was recorded to support or  contradict the prelaboratory answers.  Using a predetermined drug receptor site, a drug model was created and  its shape, polarity, partial charges, bond lengths, and bond angles were analyzed  to create an acceptable drug to fit into the receptor site. One experimental trial was performed. The data was tabulated. (Table 1): Table 1: Results of Molecular Shapes vs. Prelaboratory Answers (All data from lab is from the optimized structures, formal charges were not  calculated in the lab and therefore are omitted, and PL represents prelaboratory  predictions) Molecular  Formula Formal  Charges Bond Length  (Angstroms)  ±  0.001 Bond Angle ±  0.01 Partial  Charges ±  0.001 NH (PL) N 1 N - H 1.01 H-N-H < 109.5 ° N/A N/A H 0 N - H 1.01 H-N-H < 109.5 ° N/A N/A N - H 1.01 H-N-H < 109.5 ° NH 3 N/A N/A N - H 1.01 H-N-H 107.07 ° H 0.236 N/A N/A N - H 1.01 H-N-H 107.07 ° O -0.738 N - H 1.01 H-N-H 107.07 ° NO 3 - N/A N/A N - O 1.212 0=N-O 120.00 ° N 2.032 N/A N/A N - O 1.212 O-N-O 120.00 ° O -1.011 N - O 1.212 O-N-O 120.00 °
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CH 2 Cl 2 (PL) C 0 C - H  1.09 Cl-C-H 109.5 ° N/A N/A H 0 C - H 1.09 H-C-H 109.5 ° N/A N/A Cl 0 C - Cl 1.77 Cl-C-H 109.5 ° N/A N/A C - Cl 1.77 H-C-H 109.5 ° CH 2 Cl 2 C 0 C - H  1.113 Cl-C-H 108.64 ° C 0.453 H 0 C - H 1.113 H-C-H 108.64 ° H -0.012 Cl 0 C - Cl 1.789 Cl-C-H 108.64 ° Cl -0.214 C - Cl 1.789 H-C-H 108.64 ° SO 3 2-  (PL) S 1 S - O 1.51 O-S-O < 109.5 ° N/A N/A O -1 S - O 1.51 O-S-O < 109.5 ° N/A N/A S - O 1.51 O-S-O < 109.5 ° SO 3 2- S 1 S - O 5.085 O-S-O 18.42 ° S 2.300 O -1 S - O 4.123 O-S-O 3.22 ° O -1.418 S - O 4.929 O-S-O 21.631 ° O -1.465 O -1.417 Formal Charge = # of valence electrons – free electrons - .5(bonded electrons) Formal Charge of C in CH 2 Cl 2  = 6 – 0 - .5(2) = 0
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