TITLE

Theoretical studies on the one- and two-photon absorption of tetrabenzoporphyrins and phthalocyanines

AUTHOR(S)
Xin Zhou; Ai-Min Ren; Ji-Kang Feng; Xiao-Juan Liu
PUB. DATE
January 2004
SOURCE
Canadian Journal of Chemistry;Jan2004, Vol. 82 Issue 1, p19
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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 cm4�s�photon�1, which were in the same order of magnitude as the values reported in the literature. The relatively larger d(?) 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 S0 and S1 and the transition dipole moment between S1 and S5.
ACCESSION #
12246949

 

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