Table 1.

Time-dependent density functional theory (TD-DFT) calculation results for ATP-based molecules.

Compound	ΔEST (eV)	HOMO (eV)	LUMO (eV)	Oscillator strength (f)
ATP–PXZ	0.18	6.24	1.34	0.0006
m-ATP–PXZ	0.17	6.26	1.33	0.0014
ATP–ACR	0.28	6.29	1.24	0.0004
m-ATP–ACR	0.25	6.29	1.24	0.0002
ATP–CZ	0.60	6.64	1.26	0.2554
m-ATP–CZ	0.60	6.73	1.23	0.0119
m-ATP–CDP	0.50	6.08	1.27	0.3633