Experiments

This page lists possibilities for using molecular modeling in the undergraduate curriculum. The write-ups are divided into various subject areas, but many of the experiments cross the subdisciplines of chemistry. Most of the experiments were developed by participants in the NSF-funded workshops at Lebanon Valley College.

The designation means that the experiment sits at a different web site; the link will take you to that site. The graphic means posted since May, 2000.

Tutorials

• An On-line Molecular Modeling Tutorial Oxford University
  

• CAChe Molecular Modeling Tutorials by Karen J. Brewer, Virginia Tech
  

Introductory Chemistry

• Periodic Table Exercise, by James Finholt, Carleton College

• Dioxygen and Ozone: Simple Little Molecules? by Linda C. Bush, Salisbury State University

• Introduction to Computer-Assisted Molecular Modeling using CAChe to Create VSEPR-Predicted Structures, by Carl Wigal, Lebanon Valley College

• Valence State Electron Pair Repulsion Exercise by James Finholt, Carleton College

• Sunscreen Analysis Using Molecular Modeling (CAChe) by Carl Wigal, Lebanon Valley College
  The pdb files of the sunscreens are available on two separate pages depending upon whether you do not have Chime installed or do have Chime installed.

• Molecular Modeling Problems: General Chemistry by Luise E. Strange, DeKalb College
  

Inorganic Chemistry

• Synthesis of [Ti(urea)₆]I₃: An Air Stable d¹ Complex by Sabrina Novick, Hofstra University
  This write-up includes pdb files displayed by Chime.

• Crown Ether Complexation by Martin Jones, Adams State College
  This write-up includes pdb files displayed by Chime.

• Acid Strength Exercise by James Finholt, Carleton College

• A Comparison of Geometry Predictions Based on Formal Charge Considerations With Results From Computer Calculations by James Finholt, Carleton College

• An Animated View of the Polymerization of Sulfur by Deanna Dunlavy, West Virginia Wesleyan College

• Lewis Acid-Base Experiment by Ken Coskran, SUNY Potsdam

• Ligands, Porphyrins, Poisons, and Molecular Modeling by Charles H. Mahler, Lycoming College

• Molecular Orbitals of Zn(II) Porphyrins by Valerie Walters, Lafayette College

• Molecular Modeling of Organometallic Molybdenum Compounds by Karen J. Brewer, Virginia Tech
  

Organic Chemistry

• Cis-Trans Isomerism of Vision Pigments by Robert Silberman, State University of NY
  

• Kinetic vs. Thermodynamic Control in Organic Reactions by John Cullen, Monroe Community College
  

• Dehydration of 2-Methylcyclohexanol by Brian Moores, Randolph-Macon College
  This write-up includes pdb files displayed by Chime.

• Crown Ether Complexation by Martin Jones, Adams State College
  This write-up includes pdb files displayed by Chime.

• The Keto-Enol Tautomerism of 2,4-Pentanedione and Related Compounds by Bruce D. Anderson, Muhlenberg College.

• Explaining the Ratio of Stereoisomers Produced in the Sodium Borohydride Reduction of 4-t-Butylcyclohexanone by Lew Fikes, Ohio Wesleyan University.

• Dehydration of an Alcohol by Lena Miller, Chatham College.

• Molecular Modeling of C-Alkylation of Enolates by Sarjit Kaur, Vassar College

• Molecular Mechanics: The Analysis of Steric Energy by Peter J. Hansen, Northwestern College

• Product Distribution in the Nitration of Toluene by Steven W. Anderson, University of Wisconsin-Whitewater

• Modeling Halogenation Reactions by James O. Currie, Jr and Edward Green, Pacific University

• Molecular Modeling Problems: Organic Chemistry by Dabney Dixon, Georgia State University
  

• Molecular Modeling Problems: Special Topics in Organic Chemistry by Dabney Dixon, Georgia State University
  

• Molecular Modeling - A Small-Molecule Case Study - Acetylcholine by R. C. Millikan, University of California at Santa Barbara
  

• Boiling Point. A Laboratory and Molecular Modeling Experiment by Martin Jones, Adams State College
  

Analytical Chemistry

• Determining l_max of Indicators by Roberta Hartman, La Roche College
  This write-up includes pdb files displayed by Chime.

• Equilibrium Constant for the Dimerization of Pinacyanol Iodide by R. Viswanathan, Yeshiva University

Physical Chemistry

• Spectra of Dyes and the Particle-in-the-Box by George Nieman, Monmouth College
  This write-up includes pdb files displayed by Chime.

• Infrared Spectroscopy Exercise by James Finholt, Carleton College

• Potential Energy Functions for Hydrogen Halides by Leslie Schwartz, St. John Fisher College

• Validity of the Particle in a 1-D box for Conjugated Polyynes by R. Viswanathan, Yeshiva University

• Modeling of the Vibrations of Acetylene Using Spartan or Using CAChe by William F. Pfeiffer, Utica College of Syracuse University

Biochemistry

• A Modeling Experiment Demonstrating H-bonding of Purine and Pyrimidine Bases by Emeric Schultz, Bloomsburg State University

• Why Do I Need to Know How to Spell "Ramachandran"? by V. L. H. Bevilacqua, Kennesaw State University

• Molecular Modeling of Some Monosaccharides in Their Mutarotation Equilibria by Do Ren Chang, Averett College