Research Article
Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation
Table 2
Changes of the torsion angles ( and , defined in Figure 2), and the corresponding energy gap , of the PTP derivatives obtained from the B3LYP/6–31G(d) calculations, relative to those of the PTP compound (R = R′ = –H), after subtraction of the values obtained from the PTP compounds by those of its derivatives.
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