Table 1 Interaction energies of solute (Oleylamine) and solvent (Acetone) calculated at sB3LYP/6-311G (d,p) level of theory with BSSE corrections. (i) Acetone-Acetone complex, (ii) Oleylamine–Oleylamine complex, (iii) Oleylamine (OLA1)–Acetone complex, (iv) Oleylamine (OLA2)–Acetone complex, (v) Oleylamine (OLA12)–Acetone complex.
Complex | Interaction energy (kcal/mol) |
---|---|
Ace_Ace | − 2.04 |
OLA_OLA | − 2.76 |
OLA1_ACE | − 2.8 |
OLA2_ACE | − 2.98 |
OLA12_ACE | − 3.06 |