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- W2043264914 abstract "We present a quantum-chemical analysis of the central metal ion's effect on first hyperpolarizabilities and two-photon absorption (TPA) cross sections at the infrared region of a series of push−pull porphyrins whose synthesis and NLO properties have been reported earlier (J. Am. Chem. Soc. 2005, 127, 9710). The molecular geometries are obtained via the B3LYP/6-31G(d,p) level optimization including SCRF/PCM approach, and the NLO and TPA properties are calculated with the ZINDO/CV method including solvent effects. It is found that the CT transition between the metal ion's d orbital and the macrocycle π orbitals plays an important role on NLO and TPA properties of metal porphyrins. Our data suggest a new approach to enhance TPA properties of porphyrin materials. We also present a quantum-chemical analysis on porphyrin dimers and trimers to understand the relationship between structural and collective NLO properties. It has been observed that β values can be improved about an order of magnitude and TPA properties can be enhanced by 2 orders of magnitude by the formation of a trimer. The importance of our results with respect to the design of photonic and photodynamic therapy materials have been discussed." @default.
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- W2043264914 date "2008-02-27" @default.
- W2043264914 modified "2023-10-17" @default.
- W2043264914 title "Influence of the Central Metal Ion on Nonlinear Optical and Two-Photon Absorption Properties of Push−Pull Transition Metal Porphyrins" @default.
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- W2043264914 doi "https://doi.org/10.1021/jp7096179" @default.
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