Table 3. Intramolecular Donor–Acceptor Interactions and Second-Order Stabilization Energies of the Most Interacting NBOs of the Complexes Obtained at the DFT/ωB97XD/def2-SVP Level.

donor NBO (i)	acceptor NBO (j)	E2, kcal/mol	E(j) – E(i), au	F(i,j), au
Dic@Ga12As12
LP(1)As9	σ*C25–H31	72.44	1.23	0.277
ΠC25–C30	Π*C26–C27	40.98	0.37	0.111
LP(1)N34	Π*C28–C29	24.98	0.43	0.100
LP(2)O51	σ*C49–O50	41.70	0.66	0.150
Dic@BrenGa12As12
LP(1)As1	σ*C27–H33	143.56	1.14	0.373
LP(4)Br25	LP*(1)Ga16	22.50	0.41	0.088
ΠC26–C31	Π*C27–C28	40.20	0.38	0.112
ΠC27–C28	Π*C29–C30	42.82	0.37	0.116
Dic@ClenGa12As12
LP(1)As12	σ*C26–H32	130.61	1.13	0.354
ΠC26–C31	Π*C27–C28	39.21	0.36	0.108
LP(2)O51	Π*C50–O52	41.72	0.48	0.128
LP(3)Cl54	σ*C47–H48	17.10	0.99	0.119
Dic@FenGa12As12
LP(1)As1	σ*C26–H32	96.60	1.18	0.313
LP(3)Cl54	Π*C38–C40	59.51	0.55	0.172
ΠC26–C31	Π*C27–C28	42.63	0.36	0.112
LP(2)O52	σ*C50–O51	40.41	0.67	0.148