The frontier orbitals
analysis is very important to predict some properties like excitation and the capacity of electrons' transfer or the charge holes.
The band gap of frontier orbitals
is 4.71 eV, which reflects that compound is moderately reactive.
The frontier orbitals
tend to be concentrated on the cluster edges, as can be seen in Figures 9, 10, 11, and 12 for the case of H_4.
By analyzing the frontier orbitals
, it was verified that the active site of the inhibitor was the N atom on the pyrazine ring.
The energies of the frontier orbitals
are important in describing the chemical properties of molecules .
Figure 7 shows the effect of o-substitution on the energy of the Frontier orbitals
. The smaller the HOMO-LUMO gap, the higher the bathochromic shift.
Molecular reactivity indices [20-26] such as chemical potential ([mu]), hardness ([eta]), and electrophilicity ([omega]) were computed from the energies of frontier orbitals
(graphically represented in Figure 2 and summarized in Table 1) and defined in terms of ionization energy (I) and electron affinity (A) as follows:
The use of chemical substitutions is an effective way of implementing this change in the energies of the frontier orbitals
, but with no major changes in the bandgap, as recently shown for poly(3-hexylthiophene) (P3HT) derivatives [14, 15].
However, apart from these somehow global frontier indices, there remains the inquiring behavior of frontier orbitals
themselves, during the electronic charge transfer encountering in chemical reactivity, which, at the limit, obey the Koopmans theorem (KT) , since approximately not depending on the number of electrons they host in the course of chemical reaction [14, 40].
After formation of copolymer SDPP-PPV and SDPP-PPE, one can find that both the energy levels of frontier orbitals
and the HOMO-LUMO gap are changed dramatically via orbital interactions.
cruzi, we applied a combination of docking studies and calculations of frontier orbitals
, ionization potential, logP and logS descriptors of the selected flavonoids to verify the interaction energy of the compounds in complex with the enzyme by molecular docking.
Moreover, an energy level and component analysis of frontier orbitals
shows that the different substituent groups at the 2nd position of the ligands affect their reactivities.