Lab report 6 - Molecular Shape and Polarity by Rachel...

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Molecular Shape and Polarity by Rachel Soffer Lab Instructor: Kaushik Nanda Oct 31, 2007
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Purpose: To determine the shapes and polarity of molecules using VSEPR model and confirm these shapes using computer software. Additionally, to create a drug molecule that will react favorably with a known receptor site (Fig 6.5). Results and Discussion: Building a molecule and finding bond lengths and bond angles A molecule of ammonia (NH 3 ) was built using Spartan. All H-N-H bond angles measured 109.47 . All N-H bond lengths measured 1.653 A. The N-H-H bond angle measured 35.26 . Optimizing the structure The molecule was optimized. Bond lengths and bond angles were measured again. All H-N-H bond angles measured 107.21 . All N-H bond lengths measured 1.003A. The N-H-H bond angle measured 36.4 .These results were slightly different from before. Molecular polarity and partial charges Molecular polarity was determined using Spartan. The dipole pointed towards the Nitrogen atom, its magnitude measuring 1.92 debye (D). The charge on Nitrogen measured -1.087 and the charge on all Hydrogens measured 0.364. SF 4 An SF 4 molecule was built and optimized as with NH 3 . Bond lengths and bond angles were tabulated (Table 1). Table 1: Bond lengths, bond angles, and charges on atoms of SF 4 Bond length (BL), Bond angle (BA), Charge on atom (C) Measurement Axial (BL) 1.632 A Equatorial (BL) 1.554 A Axial equatorial (BA) 86.85 Equatorial- equatorial (BA) 102.67 S (C) 0.737 Axial F (C) -0.305 Equatorial F (C) -0.604
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