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LUMOLowest Unoccupied Molecular Orbital
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The models were based on several molecular descriptors including LogP, van der Waals surface area (VD[W.sub.A]), van der Waals volume (VD[W.sub.V]), dipole moment, total energy, polarizability, and differences between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO gap).
The gold atom accommodates this electron using an empty energy level, called the Lowest Unoccupied Molecular Orbital, or LUMO.
However, these compounds possessed increased conjugation and lowered LUMO (lowest unoccupied molecular orbital) levels.
The aim of our calculation is to calculate the following quantum chemical indices: the energy of highest occupied molecular orbital ([E.sub.HOMO]), the energy of lowest unoccupied molecular orbital ([E.sub.LUMO]), energy gap ([DELTA]E), hardness ([eta]), softness ([omega]), electrophilicity index ([omega]), the fraction of electrons transferred ([DELTA]N) from inhibitor molecule to the metal surface, and energy change when both processes occur, namely, charge transfer to the molecule and backdonation from the molecule ([DELTA][E.sub.backdonation]), and correlate these with the experimental observations.
Assuming a thermionic emission process, the injection barrier for electrons is the energetic difference between the Fermi level of the metal (EF) and the LUMO (lowest unoccupied molecular orbital) of the electroluminescent layer.
The position of the BTBA substitution to cyanidin is based on our previous work [12]; TDDFT calculations of cyanidin revealed that the electron density cloud of the lowest unoccupied molecular orbital (LUMO) is highly localized and denser in the selected hydroxyl group.
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