Highest energy occupied molecular orbital

HOMO A [OMO 1 A,umo A.UMO+1 AHf QC Energy of the highest occupied molecular orbital Energy of the second highest occupied molecular orbital Energy of the lowest unoccupied molecular orbital Energy of the second lowest unoccupied molecular orbital Heat of formation Dipole moment... 

The Sc -promoted photoinduced electron transfer can be generally applied for formation of the radical cations of a variety of fullerene derivatives, which would otherwise be difficult to oxidize [135]. It has been shown that the electron-transfer oxidation reactivities of the triplet excited states of fullerenes are largely determined by the HOMO (highest occupied molecular orbital) energies of the fullerenes, whereas the triplet energies remain virtually the same among the fullerenes [135]. 

Some of the earliest QSAR studies on CYPs were performed by Basak (257), Murray (258), and Marshall (205). Gao et al. (259) explored the influence of electronic parameters of CYP substrates in 1996. The findings of Basak that electronic terms would cancel out have been proven wrong by many research papers published in the following decades. Tyrakowska et al. (260) indicated via QSARs based on calculated molecular orbital descriptors that the cat (maximum velocity converted per nmol of P450 per min) for CYP catalyzed C4-hydroxylation rates of aniline derivatives of different species (rats, rabbit, mice, and human) are closely related to the highest occupied molecular orbital energy (EHOMo)> r - 0-97. Several reviews published by Lewis et al. (212,216,228,261-265) and Ekins (240) should also be mentioned. 

Charge densities on individual atoms Energy of the highest occupied molecular orbital Energy of the lowest unoccupied molecular orbital Molecular dipole... 

HOMO Highest occupied molecular orbital energy... 

Due to intrinsic shortcomings of DFT, the calculated HOMO (highest occupied molecular orbital) energies usually underestimate IEs. As photo-hole screening is not included in standard DFT calculations, our calculated shifts in IE have to be regarded as shifts of the initial electronic states prior to removal of the photo-electron. 

The present calculation convinces the writers that the ionization potential of the polyphenyls is not simply the highest occupied molecular orbital energy, but must include the deformation effect that accompanies the ionization. Here AZ, is a measure of the deformation of the ground-state [Pg.51]

S. Xiao, A. C. Stuart, S. Liu, W. You, Conjugated Polymers Based on Benzo[2,l-b 3,4- b JDithiophene with Low-Lying Highest Occupied Molecular Orbital Energy Levels for Organic Photovoltaics. ACS Appl. Mater. Interfaces 2009, 1,1613-1621. 

S. Xiao, et al. Conjugated polymers based on benzo [2, 1-b 3, 4-b ] dithiophene with low-lying highest occupied molecular orbital energy levels for organic photovoltaics. ACS Applied Materials Interfaces, 2009. 1(7) p. 1613-1621. 

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