Chemistry 891G                                       Graduate Core Course                           Fall 2002

                                                                   First Half Prospectus

I.  Thermodynamics – bonding and stability in organic molecules
      A.  Experimental enthalpic calorimetry (where to get information, how to use it)
      B.   Estimating enthalpy changes (how to do it, how to use it, how much to trust it)
      C.   Computational chemistry (its uses and its limitations for thermochemistry)
      D.   Entropy versus enthalpy; sometimes reinforcing, sometimes opposing
      E.    Some basic uses of thermodynamics to probe structure and reactivity

II.. Kinetics – reactivity and mechanism in organic molecules
     A.   Experimental techniques for measuring kinetics
     B.   Theoretical techniques for predicting kinetics
     C.   Energetics = possibilities, kinetics = realities. Using kinetics as a mechanistic tool
     D.   Some basic uses of kinetics to probe mechanisms

III. Quantum mechanics – getting to know your molecules
     A.  Using molecular orbitals to understand electron, charge, and spin distributions
     B.  Using molecular orbitals to understand molecular reactivity
     C.  Using frequency computations to identify reactive intermediates
     D.  Using enthalpy computations to predict reaction thermodynamics
     E.  Using transition state computations to predict reaction kinetics

IV. Solvation – always important and often forgotten
     A.  Effects of polarity
     B.  Effects of viscosity
     C.  Using solvation to your advantage in synthesis and mechanism
     D.  "Solvation" in constricted environments -- toward enzymes, ion transport, and zeolites

V.  Basic mechanistic classes
     A.  Substitution reactions – recognition with examples
           1.  Nucleophilic substitution
           2.  Radical substitutions
     B.  Elimination reactions – recognition with examples
           1.  Stepwise elimination
           2.  Pericyclic elimination
     C.  Addition reactions – recognition with examples
           1.  Ionic additions
           2.  Radical additions
           3.  Pericyclic additions

VI. Some "big picture" areas of present and future interest for organic-related chemistry
      A.  Molecular assembly in solid and solution phases
      B.  Solid state reactions – chemistry under the hammer
      C.  Electronic materials
      D.  Specific catalysis for reactivity and bond formation
      E.  Hydrogen bonding and molecular complementarity in biological and materials chemistry
 
 

                                                                   Second Half Prospectus

I.  Quantum Mechanics - Towards Understanding  Bonding and Spectroscopy
      A.  Why do I care?
      B.  Fundamental Concepts
             1. Operators correspond to observables
             2. Expectation values
             3. Born Interpretation
      C.  Harmonic Oscillator
      D.  Particle in a Box

II.  Spectroscopy
      A.  Predicting absorption maxima
      B.  Predicting extinction coefficients
      C.  Absorption and Fluorescence

III.  Thermodynamics
       A. It's all about probability
       B. Entropy
       C. ∆G=∆H-T∆S   Is this enough?
       D. Phase equilibria
       D. Forces in supramolecular and biological chemistry

IV. Kinetics
       A. Fundamental Concepts
       B. (Approaching) Exact Solutions for Complex Kinetics