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• W2093580817 startingPage "10841" @default.
• W2093580817 abstract "In this paper, we have theoretically investigated bis((4-phenylethynyl)phenyl) ethynyl)bis(trimethylphosphine)platinum(II) (PE2) and its analogs three platinum acetylide complexes (1-3) that feature highly pi-conjugated ligands (alkynyl-dimethylfluorene substituted with electron-donating or -withdrawing moieties). The geometrical and electronic structures are calculated at the ECP60MWB//6-31G*(H, C, P, N, S) basis set level by the density functional theory (DFT) method; one-photon absorption properties have been calculated by using time-dependent DFT (TDDFT) and Zerner's intermediate neglect of differential overlap (ZINDO) methods, and two-photon absorption (TPA) properties are obtained with the ZINDO/sum-over-states method. The values of beta(sp) and beta(d) for Pt are adjusted to -1 eV and -28.5 eV, respectively, to make one-photon absorption spectra calculated by ZINDO closest to the experimental data and TDDFT results. The calculated results indicate that all molecules in this work (involving cis isomers of molecules 1-3) take on two TPA peaks in the 600-800 nm region. The peak at 700-750 nm should not be simply attributed to the appearance of noncentrosymmetric cis isomers in solution, although trans and cis isomers adhere to a different selection rule. Every TPA peak results from its transition character. Molecules 1-3 show greater two-photon absorption strength compared with PE2 and retain good transparency." @default.
• W2093580817 created "2016-06-24" @default.
• W2093580817 creator A5004710943 @default.
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• W2093580817 date "2008-11-01" @default.
• W2093580817 modified "2023-09-25" @default.
• W2093580817 title "Theoretical Investigation of One- and Two-Photon Absorption Properties of Platinum Acetylide Chromophores" @default.
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• W2093580817 doi "https://doi.org/10.1021/ic800417g" @default.
• W2093580817 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18975934" @default.
• W2093580817 hasPublicationYear "2008" @default.
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