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1.
Sci Rep ; 14(1): 4336, 2024 Feb 22.
Artigo em Inglês | MEDLINE | ID: mdl-38383699

RESUMO

Materials informatics in the development of organic light-emitting diode (OLED) related materials have been performed and exhibited the effectiveness for finding promising compounds with a desired property. However, the molecular structure optimization of the promising compounds through the conventional approach, namely the fine-tuning of molecules, still involves a significant amount of trial and error. This is because it is challenging to endow a single molecule with all the properties required for practical applications. The present work focused on fine-tuning triazine-based electron-transport materials using machine learning (ML) techniques. The prediction models based on localized datasets containing only triazine derivatives showed high prediction accuracy. The descriptors from density functional theory calculations enhanced the prediction of the glass transition temperature. The proposed multistep virtual screening approach extracted the promising triazine derivatives with the coexistence of higher electron mobility and glass transition temperature. Nine selected triazine compounds from 3,670,000 of the initial search space were synthesized and used as the electron transport layer for practical OLED devices. Their observed properties matched the predicted properties, and they enhanced the current efficiency and lifetime of the device. This paper provides a successful model for the ML assisted fine-tuning that effectively accelerates the development of practical materials.

2.
RSC Adv ; 13(17): 11794-11799, 2023 Apr 11.
Artigo em Inglês | MEDLINE | ID: mdl-37077995

RESUMO

Covalent triazine networks are interesting candidates for organic electrocatalytic materials due to their tunable, durable and sustainable nature. However, the limited availability of molecular designs that ensure both two-dimensionality and functional groups in the π-conjugated plane has hindered their development. In this work, a layered triazine network composed of thiophene and pyridine ring was synthesized by the novel mild liquid phase condition. The resulting network showed layered nature since its intramolecular interaction stabilized its planar conformation. The connection on the 2-position of the heteroaromatic ring prevents steric hindrance. The simple acid treatment method could be used to exfoliate the networks, resulting in high yields of nanosheets. The planar triazine network showed superior electrocatalytic properties for the oxygen reduction reaction in the structure-defined covalent organic networks.

3.
Chem Commun (Camb) ; 46(27): 4902-4, 2010 Jul 21.
Artigo em Inglês | MEDLINE | ID: mdl-20535411

RESUMO

Molecular tweezers with a 2,4,6-triphenyl-1,3,5-triazine spacer exhibit diverse dimerization through pi-pi stacking interactions in the solid state, and these dimeric species form highly organized supramolecular networks.


Assuntos
Triazinas/química , Antracenos/química , Cristalografia por Raios X , Dimerização , Conformação Molecular
4.
Chem Commun (Camb) ; (17): 2204-5, 2003 Sep 07.
Artigo em Inglês | MEDLINE | ID: mdl-13678202

RESUMO

The synthesis and characterization of titanium complexes of the aryloxido-functionalized N-heterocyclic carbene ligand (L) is reported, in which the tridentate L ligand meridionally coordinates to the metal center.

7.
Angew Chem Int Ed Engl ; 40(3): 621-623, 2001 Feb 02.
Artigo em Inglês | MEDLINE | ID: mdl-29712020

RESUMO

Butylation problems ironed out: 3-Pentynyl ethers react with butyllithium at -20°C in toluene, upon addition of a catalytic amount of a cheap iron(III) salt, to afford (E)-4-methyl-3-octenyl ethers in high yields. Stereochemically defined tetrasubstituted alkenes were also obtained by the subsequent addition of electrophiles (E+ , see scheme; acac = acetylacetonate, Bn=benzyl).

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