Dr. Rainer Glaser's
Quantum-Mechanical Intrinsic Reaction Paths Gallery
The QM-IRC Gallery:
Goal |
Audience |
Possible Uses.
Information Provided for Each Reactions:
Lewis Structure Reaction Diagram |
Potential Energy Diagram |
Structures (Minima, Transition States, IRC Path) |
Reaction Animation in 3D |
Computed Energies (all structures) |
Output files (selected reactions) |
Literature.
Theoretical Background:
Potential Energy Surfaces |
Potential Energy Diagram |
Intrinsic Reaction Paths |
Quantum-Mechanical Procedures |
Atomic Orbitals and Basis Sets.
Reaction #1:
IRC Path |
Data |
VRML World
The SN2 Reaction: Hydroxide Attacks
Methylchloride
Ab Initio Theoretical Level: MP2(full)/6-311+G**
Reaction #2:
IRC Path |
Data
The SN1 Reaction:
Ionization of Tropylium Chloride (equa. & axial)
Ab Initio Theoretical Level: MP2(full)/6-31+G*
Reaction #3:
IRC Path |
Data
The SN2 Identity Reaction:
Dinitrogen and Methyldiazonium Ion
Ab Initio Theoretical Level: MP2(full)/6-31G*