Thiocyanate-free cyclometalated ruthenium(ii) sensitizers for DSSC: A combined experimental and theoretical investigation

Chitumalla, Ramesh Kumar; Gupta, Kankatala S. V.; Malapaka, Chandrasekhram; Fallahpour, Reza; Islam, Ashraful; Li, Han; Bhanuprakash, K.; Singh, Surya Prakash

doi:10.1039/c3cp53613k

Cited by 48 publications

(21 citation statements)

References 75 publications

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“…The TDDFT calculations were performed by using the B 3 LYP functional and the mixed basis set as described above (vide supra). This level of theory has been shown to give reliable results for structural, electronic and optical properties of Ru complexes [44].…”

Section: Computational Studies Dft Studiesmentioning

confidence: 92%

Synthesis, Spectral Properties and DFT Calculations of new Ruthenium (II) Polypyridyl Complexes; DNA Binding Affinity and in Vitro Cytotoxicity Activity

et al. 2017

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In this paper a novel ligand debip (2-(4-N,N-diethylbenzenamine)1H-imidazo[4,5-f] [1, 10]phenanthroline) and its Ru(II) polypyridyl complexes [Ru(L)(debip)], (L = phen (1), bpy (2) and dmb (3)) have been synthesized and characterized by spectroscopic techniques. The DNA binding studies for all these complexes were examined by absorption, emission, quenching studies, viscosity measurements and cyclic voltammetry. The light switching properties of complexes 1-3 have been evaluated. Molecular docking, Density Functional Theory (DFT) and time dependent DFT calculations were performed. The Ru(II) complexes exhibited efficient photocleavage activity against pBR322 DNA upon irradiation and exhibited good antimicrobial activity. Also investigated 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) reduction assay, lactate dehydrogenase (LDH) release assay and reactive oxygen species (ROS) against selected cancer cell lines (HeLa, PC3, Lancap, MCF-7 and MD-MBA 231).

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Section: Computational Studies Dft Studiesmentioning

confidence: 92%

Synthesis, Spectral Properties and DFT Calculations of new Ruthenium (II) Polypyridyl Complexes; DNA Binding Affinity and in Vitro Cytotoxicity Activity

et al. 2017

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“…In particular, this band for DX-1 showed a bathochromic shift in comparison to GS12 and GS13, which may attributes to the increasing order of the stabilization of LUMO level due to increase in the number of electron withdrawing carboxylic groups. 19 In addition, GS13 exhibited higher-intensity and broad electronic absorption peak at longer wavelength (800 nm) in comparison to DX-1, may attributed to near-infrared, spin-forbidden singlet-to-triplet direct transitions in a phosphonite-coordinated Ru(II) sensitizer. The molar extinction coefficients of GS11, GS12, GS13 and DX-1 are 6,872, 528, 2,469 and 2,104 M¯1 cm¯1 at 583, 533, 797 and 791 nm respectively.…”

Section: Optical Propertiesmentioning

confidence: 99%

First Study on Phosphonite-Coordinated Ruthenium Sensitizers for Efficient Photocatalytic Hydrogen Evolution

Swetha

Mondal

Bhanuprakash

et al. 2015

ACS Appl. Mater. Interfaces

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For the first time we report the design and syntheses of phosphonite coordinated ruthenium(II) sensitizers bearing ĈN̂N ligand and/or terpyridine derivatives carboxylate anchor (GS11, GS12. and GS13) and its application for hydrogen production over Pt-TiO2 system. These heteroleptic complexes exhibit broad metal-to-ligand charge transfer transition band over the whole visible regime extending up to 900 nm. DFT calculations of these complexes show that the HOMO is distributed over the Ru and Cl atom whereas; LUMO is localized on the polypyridile ligand, which are anchored on TiO2 surface. Among the sensitizers tested for photocatalytic hydrogen evolution, GS12 exhibited a maximum turnover number (TON) 8605 (for 8 h), which is very high compared to the reference sensitizer (N719) with TON 163 under similar evaluation condition. The dependence of the hydrogen evolution rate at different pH using GS11, GS12, GS13, and DX-1-sensitized Pt-TiO2 has been studied and the maximum H2 production yield was obtained at pH 7 for all sensitizers.

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“…2.11) [53]. Complex M3 showed the best DSSC performance with an experimental overall energy conversion efficiency, η, of 7.1 %.…”

Section: Cyclometallation Versus Monodentate Thiocyanate Ligandsmentioning

confidence: 95%

Density Functional Theory in the Design of Organometallics for Energy Conversion

Freeman

Williams

2015

Green Chemistry and Sustainable Technology

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Theoretical methods based on density functional theory (DFT) and timedependent density functional theory (TD-DFT) are increasingly used to rationalise the excited-state properties of metal complexes and to help guide the design of new materials. This chapter provides a brief introduction of the background to such methods, highlighting some of the features that need to be considered, such as the ability of functionals to deal with charge-transfer states and the challenges associated with triplet-state calculations. Examples are drawn from recent studies on (1) the ground-state and light absorption properties of ruthenium(II) complexes as sensitisers for dye-sensitised solar cells (DSSCs) and (2) IntroductionMetal complexes and organometallics play a key role in many devices for energy conversion, particularly those where light is involved. For example, in the new generation of display screen equipment and energy-efficient lighting -organic light-emitting diodes (OLEDs) -the use of complexes of heavy transition metals as phosphorescent emitters allows large gains in efficiency through the harvesting of otherwise wasted triplet states [1]. Meanwhile, in the reverse process of light-toelectrical energy conversion, metal complexes that absorb light to generate chargetransfer states are at the forefront of research into dye-sensitised solar cells (DSSCs) [2]. Metal complexes with long excited-state lifetimes and that are strong excitedstate oxidants or reductants also attract attention in the field of 'artificial photosynthesis' (AP) -the conversion of light-to-chemical energy, for example, in

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Thiocyanate-free cyclometalated ruthenium(ii) sensitizers for DSSC: A combined experimental and theoretical investigation

Cited by 48 publications

References 75 publications

Synthesis, Spectral Properties and DFT Calculations of new Ruthenium (II) Polypyridyl Complexes; DNA Binding Affinity and in Vitro Cytotoxicity Activity

Synthesis, Spectral Properties and DFT Calculations of new Ruthenium (II) Polypyridyl Complexes; DNA Binding Affinity and in Vitro Cytotoxicity Activity

First Study on Phosphonite-Coordinated Ruthenium Sensitizers for Efficient Photocatalytic Hydrogen Evolution

Density Functional Theory in the Design of Organometallics for Energy Conversion

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