Table 3. Aromatic molecules subclasses.
| NAME | ΔG (Kcal/mol) | NATURE(a) |
|---|---|---|
| BIPHENYL | -6.55 | A |
| DIBUTYL PHTHALATE | -6.48 | A |
| DIBENZOFURAN | -6.33 | A |
| NAPHTHALENE | -5.40 | A |
| PHTHALIC ANHYDRIDE | -5.29 | A |
| PARATHION | -5.13 | A |
| DIMETHYL PHTHALATE | -5.06 | A |
| CUMENE | -4.99 | A |
| ACETOPHENONE | -4.64 | A |
| M-XYLENE | -4.54 | A |
| O-XYLENE | -4.47 | A |
| STYRENE | -4.45 | A |
| ETHYLBENZENE | -4.40 | A |
| P-CRESOL | -4.38 | A |
| M-CRESOL | -4.28 | A |
| STYRENE OXIDE | -4.19 | A |
| O-CRESOL | -4.18 | A |
| TOLUENE | -4.07 | A |
| HYDROQUINONE | -3.92 | A |
| BENZENE | -3.85 | A |
| PENTACHLOROBENZENE | -6.15 | AC |
| HEXACHLOROCYCLOPENTADIENE | -5.78 | AC |
| PENTACHLOROPHENOL | -5.77 | AC |
| 1,2,4-TRICHLOROBENZENE | -5.43 | AC |
| 2,4,6-TRICHLOROPHENOL | -5.28 | AC |
| 2,4,5-TRICHLOROPHENOL | -5.17 | AC |
| 1,4-DICHLOROBENZENE | -4.76 | AC |
| 4-(2,4-DICHLOROPHENOXY)BUTANOIC ACID | -4.39 | AC |
| BENZYL CHLORIDE | -4.36 | AC |
| CHLOROBENZENE | -4.25 | AC |
| 3,3'-DICHLOROBENZIDINE | -6.53 | ACN |
| QUINTOZENE | -5.00 | ACN |
| 2-ACETYLAMINOFLUORENE | -6.80 | AN |
| 3,3'-DIMETHYLBENZIDINE | -6.50 | AN |
| 1,2-DIPHENYLHYDRAZINE | -6.06 | AN |
| CARBARYL | -5.89 | AN |
| BENZIDINE | -5.53 | AN |
| QUINOLINE | -5.12 | AN |
| PROPOXUR | -5.07 | AN |
| O-TOLUIDINE | -4.34 | AN |
| N,N-DIMETHYLANILINE | -4.31 | AN |
| 2,4-DIAMINOTOLUENE | -4.17 | AN |
| O-ANISIDINE | -4.00 | AN |
| ANILINE | -3.90 | AN |
Table reports the 44 aromatic molecules organized in four subclasses: aromatic only, aromatic halogenated, aromatic halogenated nitrogenous and aromatic nitrogenous. Molecules in each subclass were ordered based on the binding energy value. In bold italic were highlighted the molecules selected to experimentally test.
(a)A = aromatic; C = halogenate; N = nitrogenous.