Physical Properties with Results of HMO Calculations

Correlation of Physical Properties with Results of HMO Calculations 

So far we have considered only the energies of individual molecular orbitals. In order to determine the energy of a particular structure, we must take into account the number of electrons in each of those MOs. If electrons are placed into the molecular orbitals according to the aufbau principle, the first two electrons go into the lowest energy orbital, the next two electrons go into in the next lowest energy orbital, and so forth. In the case of ethene, there are two 

4 APPLICATIONS OF MOLECULAR ORBITAL THEORY AND VALENCE BOND THEORY 

Electron population of HMDs in the allyl system (a) cation, (b) radical, and (c) anion. 

Reference system for allylic delocalization. (Adapted from reference 2e.) 

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