The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study

Xu, Jie; Zhu, Lei; Wang, Lei; Liu, Li; Bai, Zikui; Wang, Luoxin; Xu, Weilin

doi:10.1007/s00894-011-1208-z

Cited by 29 publications

(6 citation statements)

References 47 publications

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“…This analysis examines all possible interactions between occupied (donor) Lewis-type NBOs and empty Rydberg (non-Lewis-type) NBOs of the vanadium atom. The higher the interaction energy is, the more the electrons are delocalized onto the central atom thereby increasing the stability of the complex [28]. For the oxido complex, the notable 2 values are 19.10, 4.35, and 3.60 kcal/mol for LP(1)O5→RY * (1)V, LP(1)O5→RY * (8)V, and LP(1)O5→RY * (9)V which shows a high delocalization of nonbonding(n) electrons from the O5 atom into non-Lewis-type vanadium orbitals with the strongest interaction being between LP(1)O5 and RY * (1)V. Similarly, the nonbonding electrons on the methoxido oxygen were delocalized into Rydberg orbitals of the vanadium ion with the following interaction energies: 7.46 and 1.09 kcal/mol for LP(1)O6→RY * (2)V and LP(1)O6→RY * (5)V, respectively.…”

Section: Natural Bond Orbital (Nbo) Analysis Andmentioning

confidence: 99%

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Tetteh

Zugle

2017

Journal of Chemistry

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Solvent (methanol) coordinated vanadium(V) chalcogenido complexes bearing chlorido and methoxido ligands have been studied computationally by means of density functional (DFT) methods. The gas phase complexes were fully optimized using B3LYP/GEN functionals with 6-31+G * * and LANL2DZ basis sets. The optimized complexes show distorted octahedral geometries around the central vanadium atom. The ligand p -vanadium d interactions were analyzed by natural bond order (NBO) and natural population analyses (NPA). These results show strong stabilization of the V=O bond as was further confirmed by the analyses of the frontier molecular orbitals (FMOs). Second-order perturbation analyses also revealed substantial delocalization of lone pair electrons from the oxido ligand into vacant non-Lewis (Rydberg) orbitals as compared to the sulfido and seleno analogues. These results show significant ligand-to-metal charge transfer (LMCT) interactions. Full interaction map (FIM) of the reference complex confirms hydrogen bond interactions involving the methanol (O-H) and the chlorido ligand.

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Section: Natural Bond Orbital (Nbo) Analysis Andmentioning

confidence: 99%

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Tetteh

Zugle

2017

Journal of Chemistry

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“…Density functional methods have emerged as promising and reliable tools for obtaining desirable results of dye sensitizers in DSSCs . These methods allow for the optimization of DSSC dyes in terms of either change in the structure or physical properties like, temperature, solvents, external field etc..…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies on the Structure, Optoelectronic and Photosensitizer Applications of NKX Class of Coumarin Dye Molecules

Manzoor

Pandith

2018

ChemistrySelect

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Coumarin based NKX class of molecules have been recently investigated for their promising sensitizing applications in dye Sensitized Solar Cells (DSSCs). However, the various factors limiting the sensitizing properties of these molecules such as charge transport efficiency and electron back recombination still remain to be understood properly. Herein, we report a detailed theoretical study on the structural, opto‐electronic and photo‐sensitizer applications of 2‐cyano‐3‐[5‐(1, 1, 6,6‐tetramethyl‐10‐oxo‐2,3,5,6‐tetrahydro‐1H,4H,10H‐11‐oxa‐3a‐aza‐benzo[de]anthracen‐9‐yl)‐thiophen‐2‐yl]‐acrylicacid (NKX 2587) based dye molecules. Structural variation of the dye molecule through derivatization has been attempted, with the main emphasis on the minimization of the back electron recombination rates through reduced dye – I2 interaction. The optical and photovoltaic properties of these dyes were studied in terms of the key parameters like, HOMO‐LUMO energy gap, maximum absorption wavelength, λmax, light harvesting efficiency, charge injection efficiency, open voltage, reorganization energy etc. using density functional theory methods. The results reflect that the dyes with more electron withdrawing substituents exhibit lower dye – I2 interaction, thus minimizing the back recombination. Moreover, the dyes with chloro (C3), bromo (C4), iodo (C5) and cyano (C7) substituents exhibit almost double electronic injection efficiency in comparison to the parent sensitizer molecule and are hence, expected to enhance the efficiency of the DSSCs based on such systems.

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“…Density functional theory (DFT) has proven to be a promising method in obtaining accurate results of dye sensitizers in DSSCs . Various theoretical studies have also been carried out on perylene sensitized TiO 2 nano composites .…”

Section: Introductionmentioning

confidence: 99%

Computational studies on optoelectronic and charge transfer properties of some perylene-based donor-π-acceptor systems for dye sensitized solar cell applications

Manzoor

Asmi

Niaz

et al. 2016

Int. J. Quantum Chem.

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We report DFT studies on some perylene-based dyes for their electron transfer properties in solar cell applications. The study involves modeling of different donor-p-acceptor type sensitizers, with perylene as the donor, furan/pyrrole/thiophene as the p-bridge and cyanoacrylic group as the acceptor. The effect of different p-bridges and various substituents on the perylene donor was evaluated in terms of opto-electronic and photovoltaic parameters such as HOMO-LUMO energy gap, k max , light harvesting efficiency(LHE), electron injection efficiency (Ø inject ), excited state dye potential (E dye *), reorganization energy(k), and free energy of dye regeneration (DG Regen dye ). The effect of various substituents on the dye-I 2 interaction and hence recombination process was also evaluated. We found that the furan-based dimethylamine derivative exhibits a better balance of the various optical and photovoltaic properties. Finally, we evaluated the overall opto-electronic and transport parameters of the TiO 2 -dye assembly after anchoring the dyes on the model TiO 2 cluster assembly. K E Y W O R D S donor-p-acceptor dyes, dye sensitization, electron injection efficiency, light harvesting efficiency, solar energy, titanium dioxide nano compositesThe extensive exploitation of energy resources, and the associated environmental crisis such as climate change caused by the increasing consumptions of fossil fuels, is a matter of serious concern which needs immediate attention. Energy resources, especially petroleum, coal, and natural gas, which constitute the major share of the available natural resources, are being extensively consumed by the growing population and their unabated use is adding to the global warming. The situation is alarming and demands the development of alternative clean forms of energy which, along with solving the problem of energy crisis will also address the pollution problems; thereby cutting down the global warming. In recent years, solar energy has been considered as a promising alternative to the conventional resources, since it is easily available and constitutes a clean form of energy. Considerable attention has been devoted to the manufacturing of efficient solar light harvesters which are complementary to the silicon-based solar devices but with enhanced light harvesting efficiency. In this category, dye sensitized solar cells (DSSCs) are considered as pioneer candidates due to their better light harvesting ability, low cost, and maximum efficiency in comparison to the traditional silicon-based solar devices. [1-4] The development of a highly efficient solar cell by Gratzel et al. was achieved by the sensitization of a TiO 2 nanocomposite by ruthenium-based molecular dyes which have reached the power conversion efficiency of around 7-12%. [5-10] The ruthenium(II)bipyridyl systems have been considered as the most efficient systems in terms of photo-conversion efficiency;however, the record is still held by a zinc-based porphyrin dye exhibiting a conversion efficiency of 12.3%. [11] A DSSC can b...

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The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study

Cited by 29 publications

References 47 publications

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands

Theoretical Studies on the Structure, Optoelectronic and Photosensitizer Applications of NKX Class of Coumarin Dye Molecules

Computational studies on optoelectronic and charge transfer properties of some perylene-based donor-π-acceptor systems for dye sensitized solar cell applications

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