Molecular Shape and Polarity

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

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Results and Discussion: The shapes and polarities of a number of molecules were determined using a Spartan computer program. Afterwards a hypothetical drug was created to fit a given receptor site using the same program. Part A- NH 3 and SF 4 NH 3 Bond lengths and angles of ammonia were determined after building the molecule. N-H Bond Length (A) 1.012 H-H Length (A) 1.653 H-N-H Angle ( ° ) 109.5 This NH 3 molecule was then optimized to determine the lowest energy of the molecule and bond lengths and angles were determined again. N-H Bond Length (A) 1.003 H-H Length (A) 1.614 H-N-H Angle ( ° ) 107.18 The lengths and angles were found to be smaller than before the molecule was optimized. The partial charges of each of the atoms were determined as well as the molecular polarity. N partial charge -1.087 H partial charges 0.364 The molecular polarity was found to be 1.92 debye. SF 4 Bond lengths and angles of sulfuric acid were found after the molecule was optimized.
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  • Fall '05
  • Chemistry, Atom, Mole, Molecule, Chemical bond, Computational chemistry, Part C- Pharmaceutical Drug Design

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