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A Combined Computational and Spectroelectrochemical Study of Platinum-Bridged Bis-Triarylamine Systems.
- Source :
-
Inorganic Chemistry . 2/3/2014, Vol. 53 Issue 3, p1544-1554. 11p. - Publication Year :
- 2014
-
Abstract
- The character of the electronic transitions in the ultraviolet-visible--near infrared (UV--vis--NIR) spectra of platinum-bis(alkynyl) bridged, bis-triarylamine mixed-valence systems trans-[Pt(C = CC6H4NAr2)2 (PR3)2]n+ (R = ethyl, Ar = C6H4CH3-4 (l) or C6H4OCH3-4 (2); R = Ph, Ar = C6H4CH3-4 (3) or C6H4OCH3-4 (4), n = 0, 1, 2) has been determined from a combination of spectroscopic measurement and density functional theory calculations. The hybrid functional BLYP35 in combination with a suitable solvent model (i.e., conductor-like screening model (COSMO)) has been used to model the UV--vis--NIR and IR spectroscopic properties of [l--4]+, to confirm the description of [l--4]+ as examples of metal-bridged organic mixed-valence compounds, and to assign the principal features of the electronic spectra, including the triarylamine-based intervalence charge transfer transition located in the NIR region. The successful modeling of the charge distribution within the system demonstrates the utility of the BLYP35-COSMO protocol as a tool for use in the study of intramolecular charge transfer properties in mixed-valence complexes. [ABSTRACT FROM AUTHOR]
- Subjects :
- *PLATINUM
*SPECTRUM analysis
*SPECTROMETRY
*VALENCE (Chemistry)
*ELECTRONIC systems
Subjects
Details
- Language :
- English
- ISSN :
- 00201669
- Volume :
- 53
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Inorganic Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 95261428
- Full Text :
- https://doi.org/10.1021/ic402538e