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Molecular Shape and Polarity (2)

Molecular Shape and Polarity (2) - Molecular Shape and...

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Molecular Shape and Polarity By: Kevin Phipps Lab Instructor: Parag Mahanti November 5, 2008
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Purpose : The purpose of this experiment was to determine the shapes and polarities of several molecules using the VSEPR model and the computer program Spartan, and then to design a drug that will interact favorably with a known receptor site. Part B: Each of the molecules was built on the computer, their energy was minimized, and the following data was measured: CH 3 Cl C-H 1 C-H 2 C-H 3 C-Cl Bond Length (Ǻ) 1.092 1.092 1.092 1.767 Cl-C-H 1 H 2 -C-H 3 H 2 -C-H1 Bond Angles 109.08° 109.86° 109.86° Cl C H 1 H 2 H 3 Formal Charge -0.178 -0.222 0.134 0.134 0.134 Dipole: -2.25 Debye towards the Cl atom PCl 5 P-Cl 1 (axial) P-Cl 5 (equatorial) Bond Length (Ǻ) 2.146 2.026 Cl 1 -P-Cl 5 Cl 5 -P-Cl 3 Bond Angles 90° 120° Cl 1 Cl 2 Cl 3 Cl 4 Cl 5 P F.C. -0.312 -0.095 -0.095 -0.093 -0.312 .908 Polarity: 0 Debye NO 3 - Bond Length of all N-O bonds (Ǻ) 1.226 Angle of all O-N-O 120° Formal Charge on O’s -0.719 Formal Charge on N 1.156
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Polarity 0 Debye The bond angles calculated in pre-lab were different than the bond angles found using Spartan.
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