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• W2059062406 abstract "The one-photon absorption (OPA) properties of tetrabenzoporphyrins (TBPs) and phthalocyanines (Pcs) were studied using the semiempirical ZINDO method and time-dependent density functional theory (TDDFT), respectively. The compared results confirmed that the semiempirical ZINDO method was reasonably reliable when calculating the OPA of tetrabenzoporphyrins and phthalocyanines. On the basis of the OPA properties obtained from the ZINDO method, two-photon absorption (TPA) properties of two series of molecules were investigated, using ZINDO and sum-over-states (SOS) methods. The results showed that the TPA cross-sections of all molecules were in the range of 220.6 × 10 –50 – 345.9 × 10 –50 cm 4 ·s·photon –1 , which were in the same order of magnitude as the values reported in the literature. The relatively larger δ(ω) value for Pcs with respect to that for corresponding TBPs originates from larger intramolecular charge transfer, which can be characterized by the difference of dipole moment between S 0 and S 1 and the transition dipole moment between S 1 and S 5 .Key words: two-photon absorption, ZINDO, sum-over-states, tetrabenzoporphyrin, phthalocyanines." @default.
• W2059062406 created "2016-06-24" @default.
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• W2059062406 date "2004-01-01" @default.
• W2059062406 modified "2023-10-16" @default.
• W2059062406 title "Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines" @default.
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• W2059062406 doi "https://doi.org/10.1139/v03-175" @default.
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