Highest occupied molecular orbital complexes

The differences observed in the chemistry of these dinuclear gold(I) amidinate complexes compared with dinuclear gold(I) complexes with sulfur and carbon ligands may be understood by examining their respective highest occupied molecular orbital (HOMO)s and lowest unoccupied molecular orbital (LUMO)s of the species. 

Molecular engineering of ruthenium complexes that can act as panchromatic CT sensitizers for Ti02-based solar cells presents a challenging task as several requirements have to be fulfilled by the dye, which are very difficult to be met simultaneously. The lowest unoccupied molecular orbitals (LUMOs) and the highest occupied molecular orbitals (HOMOs) have to be maintained at levels where photo-induced electron transfer into the Ti02 conduction band and regeneration... 

After electrochemical reduction electron is placed on the lowest unoccupied molecular orbital (LUMO) of the acceptor subunits of A-D molecule. In the electrochemical oxidation, an electron is correspondingly removed from the highest occupied molecular orbital (HOMO) of the donor moiety. In the diffusion-controlled reaction electrochemically generated ions A -D and A-D+ form an activated complex A-D + A -D for which the following reaction pathways are possible ... 

The observed femtosecond dynamics of this dissociative CT reaction is related to the nature of bonding. Upon excitation to the CT state, an electron in the highest occupied molecular orbital (HOMO) of benzene (ir) is promoted to the lowest occupied molecular orbital (LUMO) of I2 (a ). Vertical electron attachment of ground state I2 is expected to produce molecular iodine anions in some high vibrational levels below the dissociation limit. In other words, after the electron transfer, the I—I bond is weakened but not yet broken. While vibrating, the entire I2 and benzene complex begins an excursion motion within die coulombic field and the system proceeds... 

The regioselectivity associated with the nitration of the 7-bromo-l,5-benzodiazepinone 9, which occurred at C-8 and C-9, was examined by considering the relative atomic charge densities, total pz electron population, and the electron population density of the highest occupied molecular orbital (HOMO) at each site. The it-localization energy of the two C-8 and C-9 nitration transition state cr-complexes was better able to predict the observed ratio of products, which favors nitration at C-9 by 3 1 <2003M1629, 2004HAC263>. 

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