Ab initio calculations using the 4-31 G basis set and optimized geometries by MM2 are used to investigate the charge distribution in two tetracyclic unsaturated alcohols containing norbornyl units. The calculated net charges reflect non-bonded compression by atoms that are close in space although several bonds distant. Evidence for a steric effect due to a double bond is presented.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces