Lab #7 - Molecular Shape and Polarity

Lab #7 - Molecular Shape and Polarity - Results and...

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Results and Discussions: A hypothetical drug was built using the aid of the CAChe ® software program. The drug was built to fit the given receptor site. The drug was designed based on size and polarity. First, a few common molecules were built and examined using the software. Part A – NH 3 and NO 3 - NH 3 A molecule of ammonia was built. After fixing the geometry and beautifying the molecule, the bond lengths and angles were measured. Distance b/w N-H (Å) 1.02 Bond Angle H-N-H(º) 109.5 Distance b/w H-H (Å) 1.67 Next, the structure was optimized to determine that geometry for which the molecule or ion as a whole has the lowest energy. The bond lengths and bond angles were measured and recorded again. Distance b/w N-H(Å) 1.01 Bond Angle H-N-H(º) 107.1 Distance b/w H-H(Å) 1.63 The partial charge of each atom was also determined. Each H atom had the same charge. Atom Partial Charge N -0.738 H 0.246 NO 3 - The NO 3 - molecule was built next. The geometry was fixed and the bond lengths and angles were recorded.
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  • Fall '05
  • CHIRIK,P
  • Chemistry, Mole, Height, Molecule, partial charge, Å Atom Group

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