Table 2 QM results in gas phase
Species | Dipole moment (Debye) | Energy (kcal /mol) | Binding energy (kcal /mol) |
|---|---|---|---|
BNNT | 13.72 | − 4,957,999.32 | – |
SSZ (enol form) | 5.24 | − 1,058,804.12 | – |
SSZ (keto form) | 7.91 | − 1,058,794.61 | – |
SSZ (enol)–BNNT-via carbonyl-ver1 | 13.52 | − 6,016,807.22 | − 3.78 |
SSZ (enol)–BNNT-via carbonyl-ver2 | 7.71 | − 6,016,802.45 | − 2.27 |
SSZ (enol)–BNNT-via sulfonamide | 14.96 | − 6,016,802.45 | 0.99 |
SSZ (keto)–BNNT-via carbonyl-ver1 | 21.78 | − 6,016,812.11 | − 18.18 |
SSZ (keto)–BNNT-via carbonyl-ver2 | 22.68 | − 6,016,818.58 | − 24.64 |
SSZ (keto)–BNNT-via sulfonamide | 21.27 | − 6,016,810.92 | − 16.99 |
SSZ (keto)–BNNT-via pyridine | 14.49 | − 6,016,799.32 | − 5.39 |