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Issue 27, 2020
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Synthesis, crystal structures, photophysical, electrochemical studies, DFT and TD-DFT calculations and Hirshfeld analysis of new 2,2′:6′,2′′-terpyridine ligands with pendant 4′-(trimethoxyphenyl) groups and their homoleptic ruthenium complexes

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Abstract

Two new ligands, 4′-(2,3,4-trimethoxyphenyl)-2,2′:6′,2′′-terpyridine (L1) and 4′(2,4,5-trimethoxyphenyl)-2,2′:6′,2′′-terpyridine (L2), and their homoleptic ruthenium(II) complexes, [Ru(L1)2](PF6)2 (1) and [Ru(L2)2](PF6)2 (2), were synthesized and characterized by elemental analysis, 1H and 13C{1H} NMR spectroscopy, FT-IR spectroscopy and single crystal X-ray diffraction. The crystals of these compounds contain CH⋯F, OH⋯F, CH⋯O, CH⋯π and/or π⋯π intermolecular secondary interactions, resulting in supramolecular architectures. Hirshfeld surface analysis of all four compounds was also carried out to determine the intermolecular interactions. We investigated the photophysical properties of L1, L2, 1 and 2 by UV-Visible absorption and fluorescence emission spectroscopy and studied their electrochemical properties by cyclic voltammetry. In addition to n–π* and π–π* bands in the UV-Visible spectra of both ligands and complexes, a fairly strong and relatively broad 1MLCT band appeared at λmax ∼ 500 nm in complexes 1 and 2. The emission bands in ligands L1 and L2 appeared at λem 429 and 426 nm, respectively, whereas in the complexes 1 and 2, these bands showed red-shifts of 34 and 82 nm, respectively. Both L1 and L2 showed two oxidation peaks; however, only L2 showed a significant reduction peak. Complexes 1 and 2 showed two oxidation peaks and two reduction peaks. The effects of increasing scan rate (100 to 1000 mV s−1) on the electrochemical behaviour of complexes 1 and 2 were also investigated. The experimentally observed structural and photophysical properties were supported by DFT and TD-DFT calculations.

Graphical abstract: Synthesis, crystal structures, photophysical, electrochemical studies, DFT and TD-DFT calculations and Hirshfeld analysis of new 2,2′:6′,2′′-terpyridine ligands with pendant 4′-(trimethoxyphenyl) groups and their homoleptic ruthenium complexes

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Supplementary files

Article information


Submitted
04 Jan 2020
Accepted
09 Jun 2020
First published
25 Jun 2020

New J. Chem., 2020,44, 11471-11489
Article type
Paper

Synthesis, crystal structures, photophysical, electrochemical studies, DFT and TD-DFT calculations and Hirshfeld analysis of new 2,2′:6′,2′′-terpyridine ligands with pendant 4′-(trimethoxyphenyl) groups and their homoleptic ruthenium complexes

G. Ramesh, R. K. P., M. Pillegowda, G. Periyasamy, P. A. Suchetan, R. J. Butcher, S. Foro and G. Nagaraju, New J. Chem., 2020, 44, 11471
DOI: 10.1039/D0NJ00046A

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