Lab#6 - Molecular Shape and Polarity by Erin Samplin Lab Instructor Xiaoxiao Li Purpose – Determine the shapes and polarities of a number of

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Molecular Shape and Polarity by Erin Samplin Lab Instructor: Xiaoxiao Li October 30, 2007
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Purpose Determine the shapes and polarities of a number of molecules using the VSEPR model. The shapes and polarities of these same molecules will also be determined via a software program that will perform the necessary quantum mechanical calculations. The agreement between the VSEPR model and the quantum mechanical calculations will be examined. Following this, a drug molecule that will interact favorably with a known receptor site will be created. Results and Discussion Part A Molecule Bond Lengths Angles Dipole Moment Partial Charges NH 3 N-H = 1.012 Å N-H = 1.012 Å N-H = 1.012 Å H-N-H = 109.47 ° H-N-H = 109.47 ° N-H-H = 35.26 ° Not Calculated Not Calculated Optimized NH 3 N-H = 1.003 Å N-H = 1.003 Å N-H = 1.003 Å H-N-H = 107.21 ° H-N-H = 107.21 ° N-H-H = 36.40 ° 1.92 D H = 0.361 H = 0.361 H = 0.364 N = -1.087 SF 4 Equatorial S-F Bonds= 1.544 Å Axial S-F Bonds= 1.632 Å F-S-F (Axial-Equatorial) = 86.85 ° F-S-F (Equatorial–Equatorial) = 104.71 ° 1.00 D S =0.737 F(axial)= -0.305 F(equatorial)= -0.064 Once optimized, the bond N-H bond lengths of NH3 were smaller than the original bond lengths. The H-N-H bond angles decreased while the N-H-H bond angle increased with optimization. Part B
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This note was uploaded on 03/20/2008 for the course CHEM 2070 taught by Professor Chirik,p during the Fall '05 term at Cornell University (Engineering School).

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Lab#6 - Molecular Shape and Polarity by Erin Samplin Lab Instructor Xiaoxiao Li Purpose – Determine the shapes and polarities of a number of

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