NDLI: A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes

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Contents list

Harnessing mechanochemical effects with ultrasound-induced reactions

“Rollover” cyclometalation – early history, recent developments, mechanistic insights and application aspects

Recent progress in enantioselective synthesis of C3-functionalized oxindoles: rare earth metals take action

From polymeric nanoreactors to artificial organelles

Exploring the mobility of nanoscale polyoxometalates using gel electrophoresis

An iron(ii) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis

β-hydroxy ketones prepared by regioselective hydroacylation

Ligand-switching and counteranion-induced hierarchical self-assembly of silver-NHC complexes

A thermally stable {FeNO}⁸ complex: properties and biological reactivity of reduced MNO systems

Single-molecule charge transfer dynamics in dye-sensitized p-type NiO solar cells: influences of insulating Al₂O₃ layers

N-heterocyclic carbene cascade catalysis: Dual Brønsted/Lewis base rearrangement of cyclopropyl enol esters to dihydropyranones

The luminescence of Na_xEu³⁺_(2−x)/3MoO₄ scheelites depends on the number of Eu-clusters occurring in their incommensurately modulated structure

Solid-state ¹⁷O NMR and computational studies of terminal transition metal oxo compounds

Aerobic oxidation of thiols to disulfides by heterogeneous gold catalysts

The all-photochemical synthesis of an OGP(10–14) precursor

Modulation of magnetic behavior via ligand-field effects in the trigonal clusters (^PhL)Fe₃L^*₃ (L^* = thf, py, PMe₂Ph)

A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes

Formation of [2]rotaxanes by encircling [20], [21] and [22]crown ethers onto the dibenzylammonium dumbbell

Synthesizing MnO₂ nanosheets from graphene oxide templates for high performance pseudosupercapacitors

Stereoselective piperidine synthesis through oxidative carbon–hydrogen bond functionalizations of enamides

Photocatalytic oxidation of water by polymeric carbon nitride nanohybrids made of sustainable elements

Characterisation of PigC and HapC, the prodigiosin synthetases from Serratia sp. and Hahella chejuensis with potential for biocatalytic production of anticancer agents

Energy transfer mediated by asymmetric hydrogen-bonded interfaces

Copper-catalyzed direct oxidative synthesis of α-ketoamides from aryl methyl ketones, amines, and molecular oxygen

Dinuclear metal complexes composed of peptide chains: Solvent-induced switching and inversion of the metal-centered chirality

Single- and multi-walled carbon nanotubes covalently linked to perylenebisimides: synthesis, characterization and photophysical properties

Highly active and reusable organometallic catalysts covalently bonded to an ordered mesoporous polymer

Fullerene crystallisation as a key driver of charge separation in polymer/fullerene bulk heterojunction solar cells

Deciphering mechanism of aggregation-induced emission (AIE): Is E–Z isomerisation involved in an AIE process?

Bowl-shape electron donors with absorptions in the visible range of the solar spectrum and their supramolecular assemblies with C₆₀

Active phase evolution in single Ni/Al₂O₃ methanation catalyst bodies studied in real time using combined μ-XRD-CT and μ-absorption-CT

Synthesis and oxidation of cyclic tetraindole

Molecular orientation transformation in initial growth stage of disk-like phthalocyanine during organic vapor deposition process

Catalytic enantioselective electrocyclic cascades

Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone)

Siloles symmetrically substituted on their 2,5-positions with electron-accepting and donating moieties: facile synthesis, aggregation-enhanced emission, solvatochromism, and device application

Identification of carboxylic and organoboronic acids and phenols with a single benzobisoxazole fluorophore

Toward potential supramolecular tissue engineering scaffolds based on guanosine derivatives

Predicting surface anchoring: molecular organization across a thin film of 5CB liquid crystal on silicon

Preparation of cationic cobaltocenium polymers and block copolymers by “living” ring-opening metathesis polymerization

Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction

Solvent effects on chelate cooperativity

Antiferromagnetic coupling across a tetrametallic unit through noncovalent interactions

Aggregation-induced emission in BF₂–hydrazone (BODIHY) complexes

Back matter

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Chemical Science Vol -2

Chemical Science Vol -1

A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes

Content Provider	Royal Society of Chemistry (RSC)
Author	Agrawal, Saurabh English, Niall J. MacElroy, J. M. D. Thampi, K. Ravindranathan Dev, Pratibha
Copyright Year	2012
Abstract	We report a TD-DFT study of three polyene dyes namely: NKX-2553, NKX-2554 and NKX-2569 in isolation as well as upon their adsorption on TiO2 nanoparticles. By choosing closely related dyes we wish to focus on the effects of structural variations on the absorption and charge-transfer properties of these systems. These three dyes show a non-intuitive trend in their respective efficiencies and therefore, were chosen to shed light on the structural components that contribute to this behaviour. Although NKX-2554 has an additional donor group, it is less efficient compared to the simpler NKX-2553 dye, that contains only one donor group. When the NKX-2554 structure is slightly modified by lengthening the linker group, one obtains the most efficient dye among this set, namely, NKX-2569. In this work, we show that the changes in the donor moiety has very little or no effect on the efficiency of these dyes, as can be seen in the case of NKX-2553 and NKX-2554. On the other hand, the improved performance of the NKX-2569–titania complex can be understood to be a result of the longer linker group. A better understanding of these properties within different dye–titania complexes is important for the continual improvement of DSSCs. In this regards, this study will serve to provide guidelines to improve efficiencies of novel organic dyes.
Starting Page	416
Ending Page	424
Page Count	9
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	3
Issue Number	2
Journal	Chemical Science
DOI	10.1039/c1sc00676b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Dye Adsorption Polyene
Content Type	Text
Resource Type	Article
Subject	Chemistry

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Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study

THEORETICAL STUDIES OF ELECTRONIC AND OPTICAL PROPERTIES FOR SOME NEW AZO DISPERSE DYES FOR DYE-SENSITIZED SOLAR CELLS BY USING TD AND TD DFT METHOD.

Synthesis, photophysical properties and TD-DFT calculation of fluorescent dyes based on pyrenylthiazoles

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach

Density functional theory study of promising polyene-diphenylaniline organic chromophores for dye-sensitized solar cell applications

Excited states and optical response of a donor–acceptor substituted polyene: A TD-DFT study

Enhanced energy transfer from diolefinic laser dyes to meso-tetrakis (4-sulfonatophenyl) porphyrin immobilized on silver nanoparticles: DFT, TD-DFT and spectroscopic studies

Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study

Density functional theory study of promising polyene-diphenylaniline organic chromophores for dye-sensitized solar cell applications

A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes

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