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- W2034171950 abstract "By using the Pariser−Parr−Pople (PPP) theory, the second hyperpolarizabilities (γ) have been calculated for various π-conjugated porphyrin arrays including “porphyrin tapes”: the meso-β doubly linked porphyrin array Dn and the meso−meso, β−β, β−β triply linked array Tn. The validity of the PPP theory is checked via a comparison with both the ab initio Hartree−Fock and the B3LYP theories in the case of porphyrin monomers and dimers. It is found that Dn and especially Tn exhibit much more remarkable evolution of γ/n along with an increasing number of porphyrin units n compared with the butadiyne-bridged array, Yn. As a result, the static third-order susceptibilities χ(3) of Dn and Tn are expected to be 1 and 3 orders of magnitude larger than that of Yn in the limit n → ∞, and these advantages of porphyrin tapes become more prominent by taking into account geometrical relaxations of porphyrin units in the arrays. The structure−property relationship in various conjugated polymers including porphyrin arrays is interpreted on the basis of the scaling behaviors of χ(1) and χ(3) with the effective conjugation length (ECL) as well as the reciprocal HOMO−LUMO energy gap (1/Eg). In particular, from the master plot of χ(3) (and even χ(1)) versus 1/Eg, the π-conjugation of Tn is noted to indeed be exceptional, because its large susceptibilities cannot be expected from the scaling behavior of ordinary one-dimensional conjugated systems. We also point out that the theory of scaling relationship, χ(3) ∼ 1/Egx, is significantly improved by taking into account electron−electron interactions based on the comparison with experiments." @default.
- W2034171950 created "2016-06-24" @default.
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- W2034171950 date "2006-03-17" @default.
- W2034171950 modified "2023-10-18" @default.
- W2034171950 title "A Theoretical Study on the Third-Order Nonlinear Optical Properties of π-Conjugated Linear Porphyrin Arrays" @default.
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- W2034171950 doi "https://doi.org/10.1021/jp0582989" @default.
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