Syllabus for Advanced Organic Chemistry: Molecular Modeling (Chem 415, 1 credit)     January 1, 2002

Notes:   1. This syllabus can be found at http://webpages.shepherd.edu/evolker/main.htm

              2. The syllabus is subject to change at the discretion of the instructor. It is not a contract.

Instructor: Dr. Eugene J. Volker, (304)-876-5285 (office) , evolker@shepherd.wvnet.edu. If possible, outside of class communicate by email .

Content: This course involves the use of several versions of the SPARTAN molecular modeling software. Students will be expected to perform 9 molecular modeling experiments from the textbook and to submit typed reports on each. The experiments can be chosen at will, but each will have to come from a different chapterof the book. Additionally, the student will design and submit a report on his/her own experiment with the version of PC Spartan that includes the model builder. The scheduled class periods on Friday will be used for discussion and the handling of problems students may run into.

Textbook: The Molecular Modeling Workbook for Organic Chemistry by W. Hehre, A. Shusterman, and J Nelson. Wavefunction Inc, Irvine CA (1998). ISBN 1-890661-06-6.

Titles of the chapters from which selections can be made:

• Ch 1. Lewis Structure and Resonance Theory.
• Ch 2. Acids and Bases.
• Ch 3. Reaction Pathways and Mechanisms.
• Ch 4.. Stereochemistry.
• Ch 5. Alkanes and Cycloalkanes.
• Ch 6. Nucleophilic Substitution and Elimination.
• Ch 7. Alkenes and Alkynes.
• Ch 8. Alcohols and Ethers.
• Ch 9. Ketones and Aldehydes. Nucleophilic Addition.
• Ch 10. Carboxylic Acid Derivatives. Nucleophilic Substitution.
• Ch 11. Enolates as Nucleophiles.
• Ch 12. Conjugated Polyenes and Aromaticity.
• Ch 13. Electrophilic and Nucleophilic Aromatic Substitution.
• Ch 14.. Nitrogen-Containing Compounds.
• Ch 15. Heterocycles.
• Ch 16. Biological Chemistry.
• Ch 17. Free Radicals and Carbenes.
• Ch 18. Polymers.
• Ch 19. Spectroscopy.
• Ch 20. Mass Spectrometry.
• Ch 21 Pericyclic Reactions.

Reports: There will be no exams. Each experiment will be written up in a lab report format. A model write-up will be handed out on the first day of class. The principal elements of the report are:

• Title
• Purpose
• Results of Section 1, Section 2, Section 3, etc. (if the problem consists of several sections.)
• Discusssion

One report is due on each of the following Fridays by the end of the day: Jan. 21, Feb 4, 18,25, March 3, 10, 31, Apr 7, 14, 28.There is a penalty of 30 points for reports not submitted on time but all late reports may be submitted by the last day of classes on May 5, 2000.

Grading: Five of the reports, picked at random, will be graded, for a maximum of 100 points each. An "A" is given to the student who obtains 87.5% or more of the (required) points possible for the course, a "B" if he/she is within the next 12.5% bracket, and so on.

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