Based on Molecular Orbital Energies

Ehomo Elumo EN HD Descriptors Based on Molecular Orbital Energies (Section IV.A and B) Energy of the highest occupied molecular orbital (Equation 6.42) Energy of the lowest unoccupied molecular orbital (Equation 6.43) Molecular electronegativity (Equation 6.45) Molecular hardness (Equation 6.46)... 

The main descriptors based on molecular orbital energies are the following. 

Tuppurainen K, Ruuskanen J. 2000. Electronic eigenvalue (LEVA) a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs). Chemosphere 41 843 48... 

Based on molecular orbital energies, especially the frontier orbital energies (Clare 1994 Huang et al. 1996), some main descriptors can be defined and information can be obtained about reactivity/stability of specific regions of the molecule. 

B. Descriptors Based on Frontier Orbital Energies and the Molecular Charge Distribution... 

Descriptors Based on Molecular Orbital Wave Functions and Energies (Section IV.F)... 

All quantitative calculations done so far to interpret the energy levels in UPS of CO chemisorbed on nickel are based on molecular orbital theory. These methods have had considerable success in explaining UP-spectra of free molecules. It is however by no means obvious that an equivalent treatment of the chemi-... 

R. F. McGuire, F. A. Momany, and H. A. Scheraga, J. Phys. Chem., 76,375 (1972). Energy Parameters in Polypeptides. V. An Empirical Hydrogen Bond Potential Function Based on Molecular Orbital Calculations. 

McGuire RF, Momany FA, Scheraga HA (1972) Energy parameters in polypeptides. V. An empirical hydrogen bond potential function based on molecular orbital calculations. J Phys Chem 76 375-393... 

The molecular mechanics approach to conformational analysis has the virtue of describing molecular properties in terms that are physically easily understood. Moreover, the use of carefully chosen potential functions can give highly precise information as to the relative energies of various molecular arrangements. Certainly the quality of the strain-energy calculations performed on hydrocarbons testifies to the capabilities of classical mechanics in simple systems. Concurrent with the improvement in the methodology of molecular mechanical calculations has been the development of approaches to conformational analysis based on molecular orbital... 

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