ELUMOEnergy of the Lowest Unoccupied Molecular Orbital (chemistry)
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Various physicochemical parameters like hydrophobic surface area (Vsurf), EHOMO, ELUMO, log P, molar refractivity (MR) and formation constant (Kf) showed that SB could be studied further as anticancer drugs.
The FMOs transition energies from EHOMO to ELUMO, , and HOMOs and LUMOs contributions of individual fragments (in %) to the FMOs of a-M@n-acenes (M = Li, Na and K) salts (n = 1, 2 and 3) using the TD-PBE0/6-311+G(D) method are given in Table-3.
Table-6: Calculated ELUMO in (eV) of ortho, meta and nonsubstituted ferulic acids in gas phase and water.