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Theoretical Investigation of One- and Two-Photon Absorption Properties of Platinum Acetylide Chromophores.
- Source :
-
Inorganic Chemistry . 12/1/2008, Vol. 47 Issue 23, p10841-10850. 10p. 2 Diagrams, 3 Charts, 4 Graphs. - Publication Year :
- 2008
-
Abstract
- In this paper, we have theoretically investigated bis((4-phenylethynyl)phenyl) ethynyl)bis(trimethylphosphine)platinum(ll) (PE2) and its analogs—three platinum acetylide complexes (1-3) that feature highly π-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 βsp and βd 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 47
- Issue :
- 23
- Database :
- Academic Search Index
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 36374781
- Full Text :
- https://doi.org/10.1021/ic800417g