Organic materials based on hetero polycyclic aromatic hydrocarbons for organic thin-film transistor applications

Kilaru, Suresh; Gade, Ramesh; Yadagiri, B.; Tripathi, Anuj; Pola, Someshwar

doi:10.1016/j.mssp.2022.106730

Cited by 7 publications

(2 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Compared to the parent polycyclic aromatic hydrocarbons (PAHs), PASs containing heterocycles offer greater structural diversity as well as a much broader range of optoelectronic properties. Such molecules have been used in diverse settings, functioning as organic field effect transistors, [10][11][12] light-emitting diodes, [13][14][15] organic semiconductors, 16,17 organic photovoltaics, 1,[18][19][20][21][22] photocatalysts, 23 and biological agents for tracking or inhibition, 24,25 and have also been incorporated into larger structures such as nano-hoops, in order to tune and expand their functionality. 26 Herein, we perform an in-depth analysis of the data contained within COMPAS-2, aiming to elucidate the effects of electron count, geometry, atomic composition, and aromatic nature on the molecular properties of PASs.…”

Section: Introductionmentioning

confidence: 99%

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Chakraborty,

Mayo Yanes,

Gershoni-Poranne

2024

Preprint

View full text Add to dashboard Cite

Polycyclic aromatic systems (PASs) are pervasive compounds that have a substantial impact in chemistry and materials science. Although their specific structure-property relationships hold the key to the design of new functional molecules, a detailed understanding of these relationships remains elusive. To elucidate these relationships, we performed a data-driven investigation of the newly generated COMPAS-2 dataset, which contains ~500k molecules consisting of 11 types of aromatic and antiaromatic rings and ranging in size from one to ten rings. Our analysis explores the effects of electron count, geometry, atomic composition, and heterocyclic composition on a range of electronic molecular properties of PASs.

show abstract

Section: Introductionmentioning

confidence: 99%

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Chakraborty,

Mayo Yanes,

Gershoni-Poranne

2024

Preprint

View full text Add to dashboard Cite

show abstract

“…19 Most notably, PASs are the cornerstone of organic electronics, as they form the vast majority of organic semiconductors that are the molecular backbones of these devices. [20][21][22] New functional PASs are crucial for technologies such as organic light-emitting diodes and organic photovoltaics, as well as many others. 23,24 To test the capabilities of GaUDI, we focus on two types of data sets and perform both singleand multiple-objective generation tasks.…”

Section: Introductionmentioning

confidence: 99%

Guided diffusion for inverse molecular design

Weiss,

Mayo Yanes,

Chakraborty

et al. 2023

Nat Comput Sci

View full text Add to dashboard Cite

The holy grail of materials science is de novo molecular design -i.e., the ability to engineer molecules with desired characteristics. Recently, this goal has become increasingly achievable thanks to developments such as equivariant graph neural networks that can better predict molecular properties, and to the improved performance of generation tasks, in particular of conditional generation, in text-to-image generators and large language models. Herein, we introduce GaUDI, a guided diffusion model for inverse molecular design, which combines these advances and can generate novel molecules with desired properties. GaUDI decouples the generator and the property-predicting models and can be guided using both point-wise targets and open-ended targets (e.g., minimum/maximum). We demonstrate GaUDI's effectiveness using single-and multiple-objective tasks applied to newly-generated data sets of polycyclic aromatic systems, achieving nearly 100% validity of generated molecules. Further, for some tasks, GaUDI discovers better molecules than those present in our data set of 475k molecules.

show abstract

Synthesis and Properties of Azadibenzo[a,e]pyrenes

Khomutetckaia,

Ehlers,

Villinger

et al. 2024

Eur J Org Chem

View full text Add to dashboard Cite

Four different isomeric azadibenzo[a,e]pyrenes (benzo[4,10]anthra[9,1‐gh]isoquinolines and benzo[4,10]anthra[1,9‐fg]isoquinolines) were prepared by combination of Pd‐catalyzed Sonogashira and Suzuki cross‐coupling, Brønsted acid mediated cycloisomerization and Pd‐catalysed CH‐activation reactions. The optical properties have been studied by steady‐state absorption and emission spectroscopy in different solvents and during acid titration. Trifluoroacetic acid protonation strongly affects absorption and emission properties, with variations depending on the position of the nitrogen atom of the specific compound. Electrochemical analysis showed distinct oxidation and reduction potentials. DFT calculations provided further insights into electronic properties.

show abstract

Organic materials based on hetero polycyclic aromatic hydrocarbons for organic thin-film transistor applications

Cited by 7 publications

References 35 publications

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Guided diffusion for inverse molecular design

Synthesis and Properties of Azadibenzo[a,e]pyrenes

Contact Info

Product

Resources

About