6 Molecular Shape and Polarity Results and Discussions

6 Molecular Shape and Polarity Results and Discussions -...

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Results and Discussion: The experiment was implemented in order to become acquainted with the Spartan program, used in determining shapes and polarities of several molecules, and to create a theoretical molecule that would be able to react with the fictional receptor given in the laboratory manual. In order to become acquainted with the Spartan program, a molecule of NH 3 was constructed and the corresponding bond angles and bond length were recorded (Table 1): Table 1: NH 3 Specific Characteristic of the Molecule Observation N-H Bond Length 1.012 Å H-N-H Bond Angle 109.47º≈109.5º N-H-H Bond Angle 35.26º Using the Spartan’s program feature of “Minimize”, the NH 3 molecule was optimized to have the lowest possible energy. The corresponding bond length, bond angles, partial charges, dipole moment magnitude, structure and shape were recorded (Table 2): Table 2: Optimized NH 3 Specific Characteristic of the Molecule Observation N-H Bond Length 1.003 Å H-N-H Bond Angle 107.18º N-H-H Bond Angle 35.26º Partial Charge of H .364 Partial Charge of N -1.087 Dipole Moment Magnitude 1.92 D Shape Tetrahedral Structure Using similar procedures as those for NH 3, the molecule of SF 4 was optimized and the corresponding bond length, bond angles, partial charges, dipole moment magnitude, structure and shape were recorded (Table 3):
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Table 3: Optimized SF 4 Specific Characteristic of the Molecule
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