Week7exp - 3804 11/26/07 Week #7 Experiment Introduction to...

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3804 11/26/07 Week #7 Experiment Introduction to Molecular Calculations and The Diels Alder Reaction Abstract: The Diels-Alder reaction between cyclopentadine and maleic anhydride formed Cis -5- norbornene- endo -2,3-dicarboxylic anhydride. It was determined that the endo product was the primary product formed, because this was a kinetically favorable reaction, and the endo product is the kinetic product. This facilitated the major product to be the endo product. Melting point analysis, and data collected from the SPARTAN software helped to arrive at this conclusion. O O O + cyclopentadiene maleic anhydride O O O H Cis -5-norbornene- endo -2,3- dicarboxylic anhydride Chemical Formula: C 5 H 6 Molecular Weight: 66.10 Chemical Formula: C 4 H 2 O 3 Molecular Weight: 98.06 H Chemical Formula: C 9 H 8 O 3 Molecular Weight: 164.16 Techniques Used: Vacuum Filtration Melting Point Analysis – Thomas Hoover Apparatus 13 C NMR SPARTAN Molecular Modeling (new) Molecular modeling was conducted by the use of the SPARTAN software. The SPARTAN software was used to draw 3-D representations of the reactants and products, and then was used to analyze these representations. Three computations were conducted. The first computation enabled the visualization of the HOMO and LUMO orbitals of the reactants. From there, the heats of formation and imaginary frequency were derived from the program. These calculations lead to the determination of the thermodynamic and kinetic product. Experimental Procedure: For this experiment the instructions outlined in the CHEM 211 Lab Manual were followed, but Part 2 (preparation of a Diels-Alder adduct) of the experiment was conducted before Part 1 (molecular modeling). The procedure outlined was generally followed for Part 2 with some exceptions. A 10-mL Erlenmeyer flask was used instead of
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Week7exp - 3804 11/26/07 Week #7 Experiment Introduction to...

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