Molecular Shape and Polarity

Molecular Shape and Polarity - Results and Discussion The...

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Results and Discussion The program Spartan was first used to build molecules and to determine its bond lengths, bond angles, partial charges, dipole movement, and shape. Then, after learning how to utilize the program, a hypothetical drug was constructed that would fit a receptor site. When designing the drug, factors such as size and polarity were taken into consideration. First, NH 3 and SF 4 were constructed on Spartan and calculations were compared to given values in the laboratory manual. The obtained results were tabulated (Tables 1 and 2). Table 1: Properties of NH 3 Molecule Bond length (Å) Bond angles (º) Partial charge (C) Dipole movement (D) Shape NH 3 (N-H) 1.012 (H-H) 1.653 (H-N-H) 109.47 (N-H-H) 35.26 Trigonal planar NH 3 (after minimizing to optimize) (N-H) 1.003 (H-H) 1.614 (H-N-H) 107.21 (H) 0.364 (N) -1.087 1.920 Trigonal planar Table 2: Properties of SF 4 Molecule Bond length (Å) Bond angles (º) Partial charge (C) Dipole movement (D) Shape SF 4 (S-F ax) 1.632 (S-F eq) 1.544 (F-S-F ax-eq) 86.85 (F-S-F eq-eq) 102.67 (S) 0.737 (F ax) -0.305 (F eq) -0.064 1.00 Tetrahedral Next, we found the properties of CH
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