chem 211 lab report 3 part 2

chem 211 lab report 3 part 2 - The bond angles were very...

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Molecular Shape and Polarity Purpose: The purpose of this laboratory investigation was for the team to determine the shape and polarity of a number of molecules by comparing predictions based on the VSEPR model with results of quantum mechanical calculations. The team was then to use their acquired knowledge to design a drug molecule using the Spartan software program which would best interact with known receptor sites. Procedure: First, the team familiarized itself with the Spartan software program by building models of molecules. Second, molecular shape and polarities of a number of molecules were determined. Finally, the team used their knowledge to design a drug molecule that would interact well with given hypothetical receptor sites. Data: -See attached. - The experimental results were consistent with the predictions from the prelab. The central atoms of the molecules all had the highest formal charges.
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Unformatted text preview: The bond angles were very similar to the predicted angles. Furthermore, CHCl3 and (SO3)2- were determined to be polar, while PF5 was not, just as was predicted in the prelab. Conclusions: While this team’s molecule design was good, the molecule of the team with which this group compared its data was better. The author’s team’s molecule had a length of 7.545 Angstroms and a height of 3.458 Angstroms. The other team’s molecule had a height of 3.718 Angstroms and a length of 7.831 Angstroms. The desired length for the molecule to bind to the receptor sites was 8.04 Angstroms, and the desired height was 4.97 Angstroms. Thus, the other team’s molecule was more likely to be effective because their molecule’s dimensions were closer to the desired dimensions....
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This note was uploaded on 04/15/2008 for the course CHEM 211 taught by Professor Crane, b during the Fall '06 term at Cornell.

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