Computational Chemistry and Organic Synthesis

Hens Borkent

 

Through this course one is encouraged to:

• build molecular structures in a modeling program,
• prepare input files for MOPAC and Gamess,
• identify reaction coordinates and
• search for transition states,
• compare the activation energies obtained for alternative reactions.

Contents

The course material is organized in five main areas:

Chapter 1. Types of coordinates, z-matrices, input files
Chapter 2. How to locate a Transition State

Chapter 3. More theory:
3A, Quantum chemistry

          3B, Frontier Molecular Orbital theory
          3C, Solvent effects
          3D, Electrostatic effects
 
Chapter 4. Programs used, file formats and conversion

Chapter 5. Literature and pointers to WWW sites



Literature


WWW sites

    

 

 There is also a navigator in the form of a table and picture. See picture now ! 

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