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

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Molecular Shape and Polarity By Jared Hartzman Lab Instructor: Andrei Albulescu November 7, 2008
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Results and Observations: A. To determine the shapes and polarities of a number of molecules using the VSEPR model. With the help of the software program Spartan, the agreement between the VSEPR model and the quantum mechanical calculations produced by Spartan will be examined. And lastly a drug molecule is to be designed that will believably bind with a hypothetical receptor site. B. This experiment was divided into three parts; A, B, and C. Part A: 1. Spartan quantum mechanics calculations: a) NH3 Distance from: H – N = 1.012 Ȧ b) H – H = 1.653 Ȧ Angle: H – N – H = 109.47˚ c) N – H – H = 35.26˚ d) After Optimizing the Molecule: Distance from: H – N = 1.003 Ȧ e) H – H = 1.665 Ȧ Angle: H – N – H = 107.21˚ f) This angle was smaller than the angle measured earlier. Dipole: The dipole moment pointed towards the lone pair and had a magnitude of
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Molecular Shape and Polarity - Molecular Shape and Polarity...

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