Table 3. Computed Binding Energies (ΔEB, kcal/mol) and Related Thermodynamic Parameters (ΔHB° and ΔGB°, kcal/mol) of Various m-Substituted and Several Di- and Tri-Substituted Nitrobenzene Derivatives Interacting with Model (5,5)-Graphene (GR) and Its B- and N-Doped Scaffolds (3BGR and 3NGR, Respectively) at the M06/cc-pVTZ (TZ), M06/sp-aug-cc-pVTZ (ATZ), and MP2/cc-pVDZ (MP2) Levelsa.
| ΔEB (GR) |
ΔEB (3BGR) |
ΔEB (3NGR) |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| substituents | TZ | ATZ | MP2 | TZ | ATZ | MP2 | TZ | ATZ | MP2 |
| –Hb | –13.4 | –13.4 | –12.3 | –13.7 | –13.7 | –9.6 | –14.8 | –14.8 | –12.1 |
| m-NH2 | –17.6 | –17.8 | –14.8 | –17.6 | –17.0 | –14.3 | –17.5 | –17.7 | –17.5 |
| m-OH | –16.0 | –16.1 | –14.2 | –15.8 | –15.8 | –10.9 | –15.5 | –15.5 | –12.2 |
| m-OCH3 | –16.0 | –16.1 | –14.1 | –18.3 | –18.3 | –14.7 | –17.9 | –17.8 | –14.3 |
| m-OC2H5 | –16.9 | –16.9 | –13.8 | –18.5 | –17.7 | –12.7 | –17.7 | –18.3 | –17.1 |
| m-CH3 | –15.7 | –15.7 | –13.7 | –16.9 | –16.9 | –12.0 | –16.8 | –16.9 | –13.5 |
| m-NO2 | –18.8 | –18.8 | –16.7 | –18.9 | –19.0 | –16.9 | –18.6 | –18.6 | –17.1 |
| m-CN | –16.8 | –16.9 | –16.2 | –18.3 | –18.3 | –16.5 | –17.9 | –17.9 | –17.5 |
| m-Cl | –16.6 | –16.7 | –15.3 | –16.6 | –16.6 | –13.1 | –16.0 | –15.5 | –12.3 |
| m-Br | –17.4 | –17.4 | –15.5 | –17.6 | –17.5 | –15.3 | –17.1 | –17.1 | –15.7 |
| m-I | –18.4 | –18.3 | –15.5 | –18.4 | –17.9 | –15.6 | –17.7 | –17.6 | –15.5 |
| 3-NO2, 4-OH | –18.9 | –19.0 | –17.1 | –20.3 | –20.2 | –17.4 | –19.3 | –18.5 | –14.6 |
| 3,5-di-NO2, 4-OH | –23.1 | –24.0 | –20.2 | –23.6 | –21.8 | –19.6 | –24.9 | –26.1 | –21.0 |
| 3,5-di-NO2, 4-CH3 | –23.4 | –23.5 | –20.7 | –23.6 | –22.1 | –20.1 | –23.9 | –24.2 | –22.0 |
a
The ΔEB, ΔHB°, and ΔGB° values are BSSE- and ZPE-corrected. See the text for details.
b
Nitrobenzene.