## 3 Results and Discussion
### DFT Study
#### 3.5.3 Frontier Molecular Orbitals  
Figure 4 presented the distribution of HOMO and LUMO for the studied compounds in the gas phase. The HOMO plots revealed that HOMOs are concentrated on the triazole ring and distributed on -NH and -S- for molecules **1-14** as well. Thus, free radicals are more likely to attack this -S- group, losing an electron in the process. On the other hand, LUMOs distribution demonstrated that the carbons of the phenol and benzoic acid rings \begin{table}
\begin{tabular}{c c c c c c c c c c} \hline \hline \multirow{2}{*}{**Comp.**} & \multirow{2}{*}{**\(\upvarepsilon\)HOMO**} & \multirow{2}{*}{**\(\upvarepsilon\)LUMO**} & \multicolumn{2}{c}{**Cap**} & \multirow{2}{*}{**IP**} & \multirow{2}{*}{**EA**} & \multirow{2}{*}{**\(\upmu\)**} & \multirow{2}{*}{**\(\upeta\)**} & \multirow{2}{*}{**\(\upvarsigma\)**} & \multirow{2}{*}{**\(\upomega\)**} \\  & & & & & & & & & & \\ \hline
**1** & \(-137.818\) & \(-48.098\) & \(89.72\) & \(137.818\) & \(48.098\) & \(92.958\) & \(-92.958\) & \(44.86\) & \(0.022\) & \(193.821.2\) \\
**2** & \(-146.534\) & \(-39.087\) & \(107.447\) & \(146.534\) & \(39.087\) & \(92.81\) & \(-92.81\) & \(53.723\) & \(0.019\) & \(231.380.5\) \\
**3** & \(-165.61\) & \(-56.218\) & \(109.392\) & \(165.61\) & \(56.218\) & \(110.914\) & \(-110.914\) & \(54.696\) & \(0.018\) & \(336,431.6\) \\
**4** & \(-136.092\) & \(-60.491\) & \(75.601\) & \(136.092\) & \(60.491\) & \(98.292\) & \(-98.292\) & \(37.801\) & \(0.026\) & \(182,600.3\) \\
**5** & \(-136.356\) & \(-61.928\) & \(74.428\) & \(136.356\) & \(61.928\) & \(99.142\) & \(-99.142\) & \(37.214\) & \(0.027\) & \(182,889.7\) \\
**6** & \(-141.953\) & \(-71.378\) & \(70.575\) & \(141.953\) & \(71.378\) & \(106.666\) & \(-106.666\) & \(35.287\) & \(0.028\) & \(200,742.4\) \\
**7** & \(-138.991\) & \(-65.781\) & \(73.21\) & \(138.991\) & \(65.781\) & \(102.386\) & \(-102.386\) & \(36.605\) & \(0.027\) & \(191,864.4\) \\
**8** & \(-137.052\) & \(-59.638\) & \(77.415\) & \(137.052\) & \(59.638\) & \(98.345\) & \(-98.345\) & \(38.707\) & \(0.026\) & \(187,183.4\) \\
**9** & \(-136.632\) & \(-59.374\) & \(77.258\) & \(136.632\) & \(59.374\) & \(98.003\) & \(-98.003\) & \(38.629\) & \(0.026\) & \(185,057.1\) \\
**10** & \(-142.229\) & \(-61.162\) & \(81.067\) & \(142.229\) & \(61.162\) & \(101.696\) & \(-101.696\) & \(40.533\) & \(0.025\) & \(209,598.7\) \\
**11** & \(-137.353\) & \(-56.488\) & \(80.866\) & \(137.353\) & \(56.488\) & \(96.921\) & \(-96.921\) & \(40.433\) & \(0.025\) & \(189,905.3\) \\
**12** & \(-144.789\) & \(-67.927\) & \(76.862\) & \(144.789\) & \(67.927\) & \(106.358\) & \(-106.358\) & \(38.431\) & \(0.026\) & \(217,368\) \\
**13** & \(-136.977\) & \(-47.326\) & \(89.651\) & \(136.977\) & \(47.326\) & \(92.152\) & \(-92.152\) & \(44.825\) & \(0.022\) & \(190,326.7\) \\
**14** & \(-142.957\) & \(-38.052\) & \(104.905\) & \(142.957\) & \(38.052\) & \(90.504\) & \(-90.504\) & \(52.453\) & \(0.019\) & \(214,821\) \\
**BHA** & \(-129.76\) & \(-8.555\) & \(121.206\) & \(5.627\) & \(8.555\) & \(69.159\) & \(-69.159\) & \(60.603\) & \(8.786\) & \(39.457\) \\ \hline \hline \end{tabular}
\end{table} 
Table 4: Global reactivity descriptors at the B3 lyp/6-311++g (2d,2p) level of theory. \begin{table}
\begin{tabular}{c c c c c c c} \hline \hline \multirow{2}{*}{**Comp.