Synthesis and Optoelectronic Characterization of Some Star-Shaped Oligomers with Benzene and Triphenylamine Cores

Ivan, Teofilia; Vacareanu, Loredana; Grigoraş, Mircea

doi:10.5402/2012/976178

Cited by 14 publications

(13 citation statements)

References 41 publications

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“…The oxidation of thiophene ring cannot be taken into consideration since it is substituted with the strong electronwithdrawing cyanoacrylic group and is more susceptible for the reduction process 36 . Generally, by increasing the conjugation and the number of electroactive sites, a higher electronic delocalization is attained which may cause differences in redox behavior of the derivatives due to the generation of specific electrochemical species 37 . Such feature is sustained by the absence of the 3 rd and 4 th oxidation peaks Please do not adjust margins Please do not adjust margins when the CV was performed in DMF solution, in perfect agreement with the UV-Vis data.…”

Section: Electrochemical Propertiesmentioning

confidence: 99%

A new sensitizer containing dihexyloxy-substituted triphenylamine as donor and a binary conjugated spacer for dye-sensitized solar cells

et al. 2015

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The synthesis and application to dye-sensitized solar cells (DSSC) of a new dihexyloxy-substituted triphenylamine-based organic dye is reported. The dye design, based on the push-pull concept, consists of dihexyloxy-substituted triphenylamine as an electron donor and a cyanoacrylic acid as an anchoring and electron acceptor connected through a π-conjugated bridge. The electron spacer containing furan and thiophene moieties were employed in the dye sensitizer for expansion of the π-conjugated fragment as to adjust the absorption spectra and HOMO/LUMO levels of the dye. The relationship between the dye chemical structure and the photophysical, electrochemical, and photovoltaic properties by spectral, electrochemical, photovoltaic experiments, and density functional theory calculations was thoroughly investigated. The photovoltaic performance of the dye as sensitizer was assessed in DSSC cells realized using electrolytes containing the iodide/triiodide redox couple. The cells obtained with the new dye show a power conversion efficiency of 5.14 %, without using any coadsorbant and optimization.

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Section: Electrochemical Propertiesmentioning

confidence: 99%

A new sensitizer containing dihexyloxy-substituted triphenylamine as donor and a binary conjugated spacer for dye-sensitized solar cells

et al. 2015

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“…Triphenylamine segments have also been utilized to develop materials exhibiting promising fluorescent qualities. Double and triple bonds in the following systems serve to stiffen their structure and as a link to other triphenylamine, 2,4,6‐triphenylpyridine ( 16 ), terpyridine, and tetraphenylethylene ( 17 ) units . Triphenylaminie‐based oligomers, depending on their structure possess the capability of emitting light of varying color—violet, green and blue, all with high quantum yields.…”

Section: Star‐shaped π‐Conjugated Systems For Oleds and Light Emittersmentioning

confidence: 99%

Advances in Star‐Shaped π‐Conjugated Systems: Properties and Applications

Jarosz

Łapkowski

Ledwon

2014

Macromol. Rapid Commun.

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Until recently π-conjugated organic materials are based mainly on linear systems. Recent years, however, have brought about increasing interest in molecules boasting a dendritic, branched, or star-shaped architecture. This tendency is a direct result of the ongoing search for materials with progressively better properties. Such compounds, featuring novel, 3D architectures, exhibit a multitude of interesting qualities, making them stand out from well-known materials. The direction of star-shaped compound application is determined by whether they are able to form aggregates, π-stacks. This feature is a source of some astounding properties, coveted in numerous applications. Among this class of compounds high charge mobility, high fluorescence efficiency, and good charge separation are all found. Depending on the structure of the core, the molecule may adopt various types of symmetry. Similarly, the conjugation of orbitals may extend over the whole structure or be interrupted at chosen segments. The number of papers pertaining to star-shaped oligomers and polymers is ascending with each year, evidencing a growing interest in them. Consequently, this Review focuses particularly on the most recent reports concerning modification of the structure and properties of the aforementioned type of compounds, as well as on the development of devices based on them.

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“…The CGMD/ML coupling can also predict optical properties of conjugated polymers, for example, UV-vis (light absorption) spectrum, one of the key experimental methods for characterization of conjugated polymers ( Ivan et al, 2012 ; Root et al, 2017 ; Abdel‐Aziz et al, 2021 ). However, there is no well-established bridge between these CG polymer structures and their absorption spectroscopy.…”

Section: Application Of ML For Understanding and Design Of Polymer Chainsmentioning

confidence: 99%

Integration of Machine Learning and Coarse-Grained Molecular Simulations for Polymer Materials: Physical Understandings and Molecular Design

2022

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In recent years, the synthesis of monomer sequence-defined polymers has expanded into broad-spectrum applications in biomedical, chemical, and materials science fields. Pursuing the characterization and inverse design of these polymer systems requires our fundamental understanding not only at the individual monomer level, but also considering the chain scales, such as polymer configuration, self-assembly, and phase separation. However, our accessibility to this field is still rudimentary due to the limitations of traditional design approaches, the complexity of chemical space along with the burdened cost and time issues that prevent us from unveiling the underlying monomer sequence-structure-property relationships. Fortunately, thanks to the recent advancements in molecular dynamics simulations and machine learning (ML) algorithms, the bottlenecks in the tasks of establishing the structure-function correlation of the polymer chains can be overcome. In this review, we will discuss the applications of the integration between ML techniques and coarse-grained molecular dynamics (CGMD) simulations to solve the current issues in polymer science at the chain level. In particular, we focus on the case studies in three important topics—polymeric configuration characterization, feed-forward property prediction, and inverse design—in which CGMD simulations are leveraged to generate training datasets to develop ML-based surrogate models for specific polymer systems and designs. By doing so, this computational hybridization allows us to well establish the monomer sequence-functional behavior relationship of the polymers as well as guide us toward the best polymer chain candidates for the inverse design in undiscovered chemical space with reasonable computational cost and time. Even though there are still limitations and challenges ahead in this field, we finally conclude that this CGMD/ML integration is very promising, not only in the attempt of bridging the monomeric and macroscopic characterizations of polymer materials, but also enabling further tailored designs for sequence-specific polymers with superior properties in many practical applications.

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Synthesis and Optoelectronic Characterization of Some Star-Shaped Oligomers with Benzene and Triphenylamine Cores

Cited by 14 publications

References 41 publications

A new sensitizer containing dihexyloxy-substituted triphenylamine as donor and a binary conjugated spacer for dye-sensitized solar cells

A new sensitizer containing dihexyloxy-substituted triphenylamine as donor and a binary conjugated spacer for dye-sensitized solar cells

Advances in Star‐Shaped π‐Conjugated Systems: Properties and Applications

Integration of Machine Learning and Coarse-Grained Molecular Simulations for Polymer Materials: Physical Understandings and Molecular Design

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