Syntheses and electronic and optical properties of complexes of the bis(2,2′-bipyrazyl)ruthenium unit

Coe, Benjamin J.; Peers, Martyn K.; Scrutton, Nigel S.

doi:10.1016/j.poly.2015.04.028

Cited by 19 publications

(10 citation statements)

References 67 publications

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“…464 nm (change in the redox state of the FMN cofactor). The initial photosensitizer chosen was [Ru(bpz) 2 (dClbpy)]Cl 2 , 35 due to its photophysical and electrochemical properties and ease of ligand and complex synthesis. Triethanolamine (TEA) was employed as the reaction buffer/sacrificial electron donor, as it is known to act efficiently with the related sensitizer [Ru(bpz) 3 ]Cl 2 .…”

Section: Resultsmentioning

confidence: 99%

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Light-driven biocatalytic reduction of α,β-unsaturated compounds by ene reductases employing transition metal complexes as photosensitizers

Peers

Toogood

Heyes

et al. 2016

Catal. Sci. Technol.

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Section: Resultsmentioning

confidence: 99%

“…However, new synthetic strategies have been developed recently allowing for more extensive investigation of Ru( ii )–bpz complexes. 35 …”

Section: Introductionmentioning

confidence: 99%

Light-driven biocatalytic reduction of α,β-unsaturated compounds by ene reductases employing transition metal complexes as photosensitizers

Peers

Toogood

Heyes

et al. 2016

Catal. Sci. Technol.

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“…On the other hand, Stark electroabsorption data obtained for [Ru(NH 3 ) 4 ( 158 )](PF 6 ) 4 and nonchelate complexes allowed for the estimation of both orthogonal β 0 contributions, thus showing that molecular responses in solution are a consequence of the 2D nature for both groups of compounds. The synthesis of a monometallic ruthenium(II) analogue with ammonia ligands exchanged for bipyrazine, namely, [Ru( 158 )(bpz) 2 ] 4+ , was also reported, leading to an electrochemical and spectroscopic characterization but not investigation of its NLO properties . Note that the X-ray crystal structure of [Ir(ppy) 2 ( 171 )](PF 6 ) 3 was recently presented as the first example of iridium complex based on a qtpy ligand that was rentgenographically characterized …”

Section: Quaterpyridines and Energy Transfermentioning

confidence: 99%

“…The synthesis of a monometallic ruthenium(II) analogue with ammonia ligands exchanged for bipyrazine, namely, [Ru(158)(bpz) 2 ] 4+ , was also reported, leading to an electrochemical and spectroscopic characterization but not investigation of its NLO properties. 311 Note that the X-ray crystal structure of [Ir(ppy) 2 ( 171)](PF 6 ) 3 was recently presented as the first example of iridium complex based on a qtpy ligand that was rentgenographically characterized. 312…”

Section: Nonlinear Optical (Nlo) Materialsmentioning

confidence: 99%

Quaterpyridines as Scaffolds for Functional Metallosupramolecular Materials

et al. 2016

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Quaterpyridine (qtpy) ligands have found significant applications as N-heterocyclic scaffolds in self-assembly processes, in particular the formation of various metallosupramolecular architectures, limited, however, by difficulties in their synthesis. Recent progress in the preparative organic and organometallic chemistry of polypyridines has resulted in the elimination of the most serious drawbacks concerning qtpy synthesis, consequently giving rise to a renewed interest in this class of compounds. Herein, we endeavor to define the essential aspects of quaterpyridine chemistry and provide the reader with a perspective on the ways in which this field has begun to flourish.

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“…The experimental spectra were recorded in dichloromethane instead of trichloromethane in order to increase their solubility, so we replaced the explicit CHCl 3 molecules by CH 2 Cl 2 in the theoretical protocol. Geometries were fully optimized, and subsequent TD-DFT simulations were carried out for model B using the best suited functional, namely ωB97X-D and M06, combined with the def2-SVP basis set , (the results with the complete list of functionals are given in the SI).…”

Section: Absorption Spectramentioning

confidence: 99%

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA

Cerón‐Carrasco

Ruiz²,

Vicente³

et al. 2017

J. Chem. Theory Comput.

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In this work, we use DFT-based methods to simulate the chemical structures, optical properties, and interaction with DNA of a recently synthesized chelated C^N 9-aminoacridine arene Ru(II) anticancer agent and two new closely related Rh(III) and Ir(III) complexes using DFT-based methods. Four chemical models and a number of theoretical approaches, which representatively include the PBE0, B97D, ωB97X, ωB97X-D, M06, and M06-L density functionals and the LANL2DZ, def2-SVP, and def2-TZVP basis sets, are tested. The best overall accuracy/cost performance for the optimization process is reached at the ωB97X-D/def2-SVP and M06/def2-SVP levels of theory. Inclusion of explicit solvent molecules (CHCl) further refines the geometry, while taking into account the crystal network gives no significant improvements of the computed bond distances and angles. The analysis of the excited states reveals that the M06 level matches better the experimental absorption spectra, compared to ωB97X-D. The use of the M06/def2-SVP approach is therefore a well-balanced method to study theoretically the bioactivity of this type of antitumoral complexes, so we couple this TD-DFT approach to molecular dynamics simulations in order to assess their reactivity with DNA. The reported results demonstrate that these drugs could be used to inject electrons into DNA, which might broaden their applications in photoactivated chemotherapy and as new materials for DNA-based electrochemical nanodevices.

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Syntheses and electronic and optical properties of complexes of the bis(2,2′-bipyrazyl)ruthenium unit

Cited by 19 publications

References 67 publications

Light-driven biocatalytic reduction of α,β-unsaturated compounds by ene reductases employing transition metal complexes as photosensitizers

Light-driven biocatalytic reduction of α,β-unsaturated compounds by ene reductases employing transition metal complexes as photosensitizers

Quaterpyridines as Scaffolds for Functional Metallosupramolecular Materials

DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA

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