BN-Substituted coronene diimide donor–acceptor–donor triads: photophysical, (spectro)-electrochemical studies and Lewis behavior

2021 ◽  
Author(s):  
Jonas Hoffmann ◽  
Denis Jacquemin ◽  
Muriel Hissler ◽  
Anne Staubitz
Keyword(s):  
Electronic Properties ◽  
Polyaromatic Hydrocarbons ◽  
Molecular Structures ◽  
Electrochemical Studies ◽  
Donor Acceptor ◽  
Boron Nitrogen

Boron/nitrogen substituted polyaromatic hydrocarbons (PAHs) are unique materials, with similar molecular structures to their carbon/carbon analogs, but different electronic properties.

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

2019 ◽  
Author(s):  
Qi Yuan ◽  
Alejandro Santana-Bonilla ◽  
Martijn Zwijnenburg ◽  
Kim Jelfs
Keyword(s):  
Neural Network ◽  
Electronic Properties ◽  
Transfer Learning ◽  
Recurrent Neural Network ◽  
Chemical Space ◽  
Generative Models ◽  
Molecular Features ◽  
Donor Acceptor ◽  
Homo Lumo ◽  
Training Sets

<p>The chemical space for novel electronic donor-acceptor oligomers with targeted properties was explored using deep generative models and transfer learning. A General Recurrent Neural Network model was trained from the ChEMBL database to generate chemically valid SMILES strings. The parameters of the General Recurrent Neural Network were fine-tuned via transfer learning using the electronic donor-acceptor database from the Computational Material Repository to generate novel donor-acceptor oligomers. Six different transfer learning models were developed with different subsets of the donor-acceptor database as training sets. We concluded that electronic properties such as HOMO-LUMO gaps and dipole moments of the training sets can be learned using the SMILES representation with deep generative models, and that the chemical space of the training sets can be efficiently explored. This approach identified approximately 1700 new molecules that have promising electronic properties (HOMO-LUMO gap <2 eV and dipole moment <2 Debye), 6-times more than in the original database. Amongst the molecular transformations, the deep generative model has learned how to produce novel molecules by trading off between selected atomic substitutions (such as halogenation or methylation) and molecular features such as the spatial extension of the oligomer. The method can be extended as a plausible source of new chemical combinations to effectively explore the chemical space for targeted properties.</p>

Naphthoquinone-based hydrazone hybrids: synthesis and potent activity against cancer cell lines

2020 ◽  
Vol 16 ◽  
Author(s):  
Délis Galvão Guimarães ◽  
Arlan de Assis Gonsalves ◽  
Larissa Araújo Rolim ◽  
Edigênia Cavalcante Araújo ◽  
Victória Laysna dos Anjos Santos ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Biological Activities ◽  
Supporting Electrolyte ◽  
Cancer Cell Lines ◽  
Molecular Structures ◽  
Cytotoxic Activities ◽  
Electrochemical Studies ◽  
Ic50 Values

Background: Natural naphthoquinones have shown diversified biological activities including antibacterial, antifungal, antimalarial, and cytotoxic activities. However, they are also compounds with acute cytotoxicity, immunotoxicity, carcinogenesis, and cardio- and hepatotoxicity, then the modification at their redox center is an interesting strategy to overcome such harmful activity. Objective: In this study, four novel semisynthetic hydrazones, derived from the isomers α- and β-lapachones (α and β, respectively) and coupled with the drugs hydralazine (HDZ) and isoniazid (ACIL), were prepared, evaluated by electrochemical methods and assayed for anticancer activity. Method: The semisynthetic hydrazones were obtained and had their molecular structures established by NMR, IR, and MS. Anticancer activity was evaluated by cell viability determined by reduction of 3-(4,5-dimethyl-2-thiazol)-2,5-diphenyl-2H-tetrazolium bromide (MTT). The electrochemical studies, mainly cyclic voltammetry, were performed, in aprotic and protic media. Result: The study showed that the compounds 2, 3, and 4 were active against at least one of the cancer cell lines evaluated, being compounds 3 and 4 the most cytotoxic. Toward HL-60 cells, compound 3 was 20x more active than β-lapachone, and 3x more cytotoxic than doxorubicin. Furthermore, 3 showed an SI value of 39.62 for HL-60 cells. Compound 4 was active against all cancer cells tested, with IC50 values in the range 2.90–12.40 μM. Electrochemical studies revealed a profile typical of self-protonation and reductive cleavage, dependent on the supporting electrolyte. Conclusion: These results therefore indicate that compounds 3 and 4 are strong candidates as prototypes of new antineoplastic drugs.

Electronic Properties of Branched Molecular Structures Review

2020 ◽  
Vol 54 (13) ◽  
pp. 1741-1750
Author(s):  
A. A. Gorbatsevich ◽  
M. N. Zhuravlev
Keyword(s):  
Electronic Properties ◽  
Molecular Structures

Electrochemical studies of novel thiophene-tetrazine donor-acceptor hybrids

2021 ◽  
pp. 152905
Author(s):  
Sandra Pluczyk-Malek ◽  
Dawid Nastula ◽  
Damian Honisz ◽  
Rafal Jedrysiak ◽  
Mieczyslaw Lapkowski ◽  
...  
Keyword(s):  
Electrochemical Studies ◽  
Donor Acceptor

Electronic properties of an electron donor-acceptor polymer blend

1988 ◽  
Vol 21 (6) ◽  
pp. 1888-1890 ◽  
Author(s):  
Toshiyuki Uryu ◽  
Haruki Ohkawa ◽  
Takashi Furuichi ◽  
Ryuichi Oshima
Keyword(s):  
Electronic Properties ◽  
Polymer Blend ◽  
Electron Donor ◽  
Donor Acceptor

Fused donor–acceptor π-conjugated diazatruxenones: synthesis and electronic properties

2018 ◽  
Vol 5 (11) ◽  
pp. 1748-1755 ◽  
Author(s):  
Angela Benito-Hernández ◽  
Mardia T. El-Sayed ◽  
Juan T. López Navarrete ◽  
M. Carmen Ruiz Delgado ◽  
Berta Gómez-Lor
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Acceptor Molecule ◽  
Promising Candidate ◽  
Donor Acceptor

A promising candidate for ambipolar charge transport: a disk-like platform, diazatruxenone, as a novel, compact and planar donor–acceptor molecule.

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

2015 ◽  
Vol 27 (3) ◽  
pp. 773-784 ◽  
Author(s):  
Waranyu Pipornpong ◽  
Benjawan Kaewruksa ◽  
Vithaya Ruangpornvisuti
Keyword(s):  
Electronic Properties ◽  
Molecular Structures ◽  
Doped Zno

scholarly journals Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the structural and electronic properties of meso-tetra(para-methoxy) and meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination compounds. Application in the catalytic degradation of methylene blue dye

RSC Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 6900-6918 ◽  
Author(s):  
Mouhieddinne Guergueb ◽  
Soumaya Nasri ◽  
Jihed Brahmi ◽  
Frédérique Loiseau ◽  
Florian Molton ◽  
...  
Keyword(s):  
Methylene Blue ◽  
Cyclic Voltammetry ◽  
Electronic Properties ◽  
Catalytic Oxidation ◽  
Coordination Compounds ◽  
Molecular Structures ◽  
Blue Dye ◽  
Methylene Blue Dye ◽  
H Nmr ◽  
Structural And Electronic Properties

Preparation and UV/vis, IR, MS, 1H NMR, cyclic voltammetry and molecular structures of two new Co(ii) complexes with para-methoxy-phenyl and para-chloro meso-porphyrins and 4-cyanopyridine ligand (1–2). Catalytic oxidation data of MB dye using 1–2.

Sign in / Sign up

Export Citation Format

Share Document