Table 2. HOMO, LUMO, and H-L Gap in eV for X@THTPE Complex I.

complexes	HOMO (eV)	LUMO (eV)	H-L gap (eV)
THTPE-3	–4.89	–1.63	3.2
NB@THTPE I	–4.88	–2.57	2.31
NP@THTPE I	–5.11	–2.08	2.75
NA@THTPE I	–4.96	–1.99	2.96
PA@THTPE I	–5.07	–3.75	1.32
DNT@THTPE I	–5.17	–3.07	2.11
DNB@THTPE I	–4.95	–3.21	1.74