Zinc(II) bisterpyridine complexes: The influence of the cation on the π-conjugation between terpyridine and the lateral phenyl substituent

M. Presselt, B. Dietzek, M. Schmitt, J. Popp, A. Winter, M. Chiper, C. Friebe, U.S. Schubert

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

37 Citaten (Scopus)

Samenvatting

The synthesis and photophys. properties of an ethynylphenyl-substituted terpyridine ligand L and its corresponding zinc(II) complex [Zn(L)2](PF6)2, serving as model compds. for self-assembling Zn(II)-based metallopolymers suited for photoluminscent and electroluminescent devices, are presented. The UV-vis spectra are characterized, and the photoluminescence quantum yields are detd. The ground-state structures are calcd. by means of DFT, and the structural key features are approved by exptl. as well as by DFT-calcd. Raman spectra. Special attention is paid to the pi-electron delocalization between phenylene (ph) and pyridine (py) and, in particular, to changes in the ph-py bond due to complexation. The DFT-calcd. ph-py bond shortening in [Zn(L)2](PF6)2 compared to L correlates well with the higher wavenumber of the v(ph-py(trig)) vibration, which involves strong ph-py bond stretching. The higher ellipticity in the ph-py bond due to complexation, calcd. according to Bader's QTAIM indicating the pi-character of a bond, is confirmed by the higher Raman intensity of the v(ph-py(trig)) vibration. The electron d. distributions in the ph-py bond between [Zn(L)2](PF6)2 and L are compared in an inter-Delta r plot, which highlights the changes in the bonding situation of the ph-py bond induced by complex forming. [on SciFinder (R)]
Originele taal-2Engels
Pagina's (van-tot)18651-18660
TijdschriftJournal of Physical Chemistry C
Volume112
Nummer van het tijdschrift47
DOI's
StatusGepubliceerd - 2008

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