Table 9 The donor–acceptor NBO interaction and second order perturbation energy (E2) for the ADA/nanotube complexes, calculated at B3LYP-D3(BJ)/6-311G* level of theory.
System | Cite | Donor | Acceptor | E2(kcal/mol) |
|---|---|---|---|---|
BNNT(5,5) | T1 | BD(B–N) | BD*(B–N(mol)) | 14.35 |
T2 | BD (B–N) | BD*(N–H) | 1.3 | |
T3 | BD(N–B) | BD*(B–N(mol)) | 14.36 | |
BD(B–N) | BD*(B–N(mol)) | 11.74 | ||
T4 | BD(B–N) | BD*(B–N(mol)) | 12.86 | |
BD(B–N) | BD*(B–N(mol)) | 12.51 | ||
BD(N–B) | BD*(B–N(mol)) | 11.83 | ||
BNNT(6,6) | BD(N–H) | LP*(B) | 17.61 | |
BD(N–H) | LP*(B) | 16.90 | ||
BD(C–N) | LP*(B) | 11.74 | ||
BNNT(7,7) | BD(N–H) | LP*(B) | 16.53 | |
BD(N–H) | LP*(B) | 15.83 | ||
BD(C–N) | LP*(B) | 10.85 | ||
BNNT(Al) | LP(Na) | LP*(Al) | 85.46 | |
LP(Na) | LP*(Al) | 81.7 | ||
LP(Na) | LP*(Al) | 80.77 | ||
BNNT (Ga) | LP(Na) | LP*(Ga) | 122.53 | |
LP(Na) | LP*(Ga) | 121.08 | ||
LP(Na) | LP*(Ga) | 118.61 | ||
LP(Na) | LP*(Ga) | 72 | ||
BNNT (P) | LP(P) | BD*(B–N) | 10.28 | |
LP(P) | BD*(B–N) | 10.06 | ||
BD(B–P) | BD*(N–B) | 4.79 | ||
BD(B–P) | BD*(N–B) | 3.68 | ||
LP(P) | BD *(N–H) | 3.06 | ||
BNNT (As) | LP(As) | BD*(N–H) | 1.97 | |
LP(As) | BD*(C–H) | 1.04 | ||
BD(C–H) | BD*(B–As) | 0.95 |
