GRAPHICAL DISPLAY OF MOLECULAR PROPERTIES

 

Suggested Reading: A Laboratory Book of Computational Organic Chemistry, Hehre, et al., p. 120-4

 

Molecular Orbitals (MO):

Linear combination of atomic orbitals

Delocalized throughout the molecule

LUMO: Lowest unoccupied MO - identifies electron

deficient sites

HOMO: Highest Occupied MO

 

Electron Density (Probability Density) Surfaces:

Isodensity surfaces -

display the surface at a particular value of the

Probability Density

      1. electrons/au3: distinguish between different types

of bonds

0.002 electrons/au3: molecular volumes & shapes

 

Molecular Electrostatic Potentials

Provide information on electron-rich & electron-poor sites,

& electrostatic interactions between molecules

Positive surfaces that extend beyond a molecule's

nonbonded radius identify electron-poor regions

where nucleophilic attack is likely

Negative surfaces identify electron-rich regions where

electrophilic attack is likely