6.2. Chemical reactivity
According to Pearson, [47,48] many electronic aspects of molecule
such as electronegativity (χ), chemical potential (μ), chemical hardness
(η), global softness (S) and global electrophilicity index (Ω) could be
calculated using the energies of the frontier molecular orbitals
[49–51]. These chemical reactivity descriptors could be used for describing
the different pharmacological aspects of drug molecules. Based on
themolecular orbital calculations of the studied compounds, these reactivity
descriptors are given in Table 4. Almost, the studied molecules
have very close reactivity. The most significant results are the negative
chemical potential values which indicate the stability of molecules.
The chemical hardness is in the order 6g N 6b N 6a N 6i. From this
point of view the hardest molecule is 6g while the softest one is 6i.
Based on the results given in Table 4, 6b has the highest electrophilicity
index so it has higher electrophilic behavior compared to the others