Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation

Table 1

HOMO, LUMO, energy gap, and CPU times yielded from the B3LYP method at different sizes of the basis sets for PTP, where R = R′ = –H, 𝜃=109^∘, and 𝜙=80^∘ (see Figure 2 for definition).

Method	HOMO (eV)	LUMO(eV)	Energy Gap (eV)	CPU time (hr:min)
B3LYP/6–31 G(d)	−5.030	−2.868	2.162	0:44
B3LYP/6–31 G(d,p)	−5.040	−2.880	2.160	0:51
B3LYP/ 6–31 G+(d)	−5.323	−3.208	2.115	9:42
B3LYP/ 6–31 G+(d,p)	−5.334	−3.220	2.114	10:12