EHOMO

AcronymDefinition
EHOMOEnergy of the Highest Occupied Molecular Orbital
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Electronegativity is estimated using the following the equation from EHOMO and ELUMO:
Chemical hardness (n) measures the resistance of an atom to a charge transfer [39], chemical hardness, chemical potential (u) and electronegativity (X) can be calculated with the help of the following equations from EHOMO and ELUMO [16]:
Electron polarizability, called chemical softness (I), describes the capacity of an atom or group of atoms to receive electrons [39] and it is estimated by using chemical hardness (n) or EHOMO and ELUMO:
A calculated EHOMO value of -5.23 eV (vs vacuum) in the case of [(n-BuO).sub.4]ZnPc approaches the -4.96 eV value estimated in the case of Spiro-OMeTAD, whereas a corresponding reduction potential of -3.31 eV for the Elumo value is suitable for blocking free electrons that diffuse in the active perovskite layer.
The ability of the studied molecules to donate e's with respect to Ehomo is arranged as follows:
observed the increases of inhibition efficiency with an increase in EHOMO values along with a decrease in ELUMO values.
The results for the EHOMO (the Energy of High Occupied Molecular Orbital) and the total energy for the four reaction products in Table 1 reveal that the products are stable, that the new buckyball [C.sub.60][H.sub.2] (IV) is the most stable among the four, and that the increase in the EHOMO for [C.sub.60][H.sub.2] (IV) is (-0.4530 eV), (-0.6177 eV), and (-0.6236 eV) relative to [C.sub.60][H.sub.2] (I), [C.sub.60][H.sub.2] (II), and [C.sub.60][H.sub.2] (III) respectively.
The [E.sub.HOMO] and the total energy for the four reaction products in Table 1 reveal that the products are stable, that the new buckyball [C.sub.72] (IV) is the most stable among the four, and that the increase in EHOMO for [C.sub.72] (IV) is (-0.7102 eV), (-0.4599 eV), and (-0.6122 eV) relative to new buckyballs [C.sub.72] (I), [C.sub.72] (II) and [C.sub.72] (III), respectively.
However, the the Energy of the Highest Occupied Molecular Orbital ([E.sub.HOMO]) and the total energy for the reaction products in Table 1 reveal that the product has more stability, in this state the product new buckyball [C.sub.84][H.sub.2] (IV), most stable among the four new buckyballs, was [C.sub.84][H.sub.2] (IV) with an increase in the Ehomo, that is (-0.5197 eV), (-0.4968 eV), and (-0.6955 eV) relative to [C.sub.84][H.sub.2] (I), [C.sub.84][H.sub.2] (II), and [C.sub.84][H.sub.2] (III), respectively.
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.
Keywords: Antioxidant, Ferulic acid, substituent effect, DFT, EHOMO.
Also the correlations of calculated enthalpies with corresponding EHOMO values and Hammett constants of substituents were investigated.