Mono and binuclear ruthenium(II) complexes containing 5-chlorothiophene-2-carboxylic acid ligands: Spectroscopic analysis and computational studies

Swarnalatha, K.; Kamalesu, Subramaniam; Subramanian, R.

doi:10.1016/j.molstruc.2016.07.048

Cited by 6 publications

(5 citation statements)

References 44 publications

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“…The calculated Ru-N bond lengths fall in the range of 1.982 to 2.188 Å; the bite-angles of the chelating ligands are approximately right angles, close to 901, which are in good agreement with previous theoretical and experimental investigations of other related Ru(II) complexes. 15,17,19,23 This validates the chosen method for predicating the geometrical parameters of the under-investigated dye complexes. Despite the similarities, there are also minor differences between the calculated results for the four complexes.…”

Section: Geometrical Structures Of Isolated Dyessupporting

confidence: 60%

“…10 In this respect, substantial research efforts have been devoted to the design of novel Ru(II) complex dyes with excellent lightabsorption abilities. [11][12][13][14][15][16][17][18][19][20][21][22][23] The N749 dye features three -NCS ligands, which could possibly lead to several issues: (1) poor NIR sensitization due to the lack of an effective chromophore;…”

Section: Introductionmentioning

confidence: 99%

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Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations

Chen

et al. 2016

Phys. Chem. Chem. Phys.

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In this work, we designed three dyes (Ru1, Ru2, and Ru3) by modifying the square-planar quadridentate ligand of the experimental Ru(ii) complex K1, [RuL(trans-NCS)] with L = dimethyl-6,60-bis(methyl-2-pyridylamino)-2,20-bipyridine-4,40-dicarboxylate, from a theoretical viewpoint. As is known, K1 shows obvious advantages over the famous dye N749 in light absorption ability because of its highly conjugated ancillary ligands. Density functional theory and time-dependent density functional theory methods were used to determine the geometrical structures, electronic structures and absorption spectra of the dye complexes. A quantum dynamics method in conjunction with extended Hückel theory was used to simulate the interfacial electron transfer process at the dye-TiO interface. The calculated results suggest that Ru1, which contains arylmethane groups, presents improved light absorption and efficient interfacial electron transfer compared with the reference dye K1. We also verified that the position of the anchoring carboxylic acid groups could largely guide the rate of interfacial electron transfer. Ru3, whose anchoring groups are attached to pyridine rings, would have significantly faster interfacial electron transfer than Ru2, whose anchoring groups are attached to the pyrrole ligands; this is because varying the position of the anchoring group results in a difference in the extent of electron donor-acceptor orbital interactions. We expect that the current study will provide some theoretical guidelines for the experimental synthesis of novel Ru(ii) complex dyes.

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Section: Geometrical Structures Of Isolated Dyessupporting

confidence: 60%

Section: Introductionmentioning

confidence: 99%

Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations

Chen

et al. 2016

Phys. Chem. Chem. Phys.

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“…Along with the calculations, ground state = −5.2631 eV, excited state = −4.1134 eV, band gap = 1.1497 eV. This tiny force distance confirms the complex RDAB3 has huge reactivity in addition to great polarizability . The HOMO, LUMO, and bandgap calculated from the DFT calculations are well‐correlated with electrochemical calculations (Table ).…”

Section: Resultsmentioning

confidence: 99%

“…Electron wealthy area denoted in region of dark red, whereas the electron deficient sites are indicates in the region of blue. MEP of RDAB3 visibly that on amine group of nitrogens, the further heterocyclic bipyridyl nitrogen atoms have more electronegative . The electron wealthy (red) section is occupied about amine nitrogen atoms, by a lower assessment of −6.765e−3.…”

Section: Resultsmentioning

confidence: 99%

“…MEP of RDAB3 visibly that on amine group of nitrogens, the further heterocyclic bipyridyl nitrogen atoms have more electronegative. 22,23 The electron wealthy (red) section is occupied about amine nitrogen atoms, by a lower assessment of −6.765e −3. On the other hand, higher electron deficient (blue) zone is surrounded on bipyridyl nitrogen perhaps caused by the protons, with a higher value of 6.765e−3.…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

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Amine functionalized homoleptic ruthenium(II) sensitizer for dye‐sensitized solar cells: A combined effect of ancillary ligands and co‐sensitization

et al. 2019

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Summary In this work, we propose a homoleptic ruthenium(II) complex, [Ru(dabpy)3]Cl2 (RDAB3) containing amine functionalized electron donating anchoring units for DSSCs. The DSSCs were co‐sensitized by coumarin‐based thiophene (CT) and indole (CI) units. The presence of four ancillary amine groups in RDAB3 influences its photovoltaic performance and the introduction of coumarin‐based co‐sensitizers significantly enhances the efficiency. The fabricated DSSCs were explored by UV‐Visible absorption, photocurrent‐voltage assessments, and impedance spectral studies. Co‐sensitized DSSCs showed an improved photovoltaic efficiency than the device sensitized by RDAB3 alone. Under optimized condition, the device made up of RDAB3+CI exhibited a high Jsc = 9.9 mA/cm2 with Voc of 0.7 V, fill factor of 0.773, and solar to power conversion efficiency of 5.35% in standard global AM 1.5 solar irradiation. This performance is found to be higher than the DSSC sensitized with RDAB3 (η = 3.84%) fabricated under same circumstances.

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Effects of length and number of aromatic rings in carboxylic acid ligands on structure and optical properties of lead(II) coordination polymers

et al. 2017

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Mono and binuclear ruthenium(II) complexes containing 5-chlorothiophene-2-carboxylic acid ligands: Spectroscopic analysis and computational studies

Cited by 6 publications

References 44 publications

Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations

Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations

Amine functionalized homoleptic ruthenium(II) sensitizer for dye‐sensitized solar cells: A combined effect of ancillary ligands and co‐sensitization

Effects of length and number of aromatic rings in carboxylic acid ligands on structure and optical properties of lead(II) coordination polymers

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