C-N cross coupling approach synthesis and electronic properties of donor-acceptor oligomer

2016 ◽  
Vol 1 (3) ◽  
pp. 635-640 ◽  
Author(s):  
Rajen Kundu ◽  
Chandramouli Kulshreshtha
Keyword(s):  
Electronic Properties ◽  
Cross Coupling ◽  
Coupling Approach ◽  
Donor Acceptor

scholarly journals A one-pot dilithiation–lithium–zinc exchange–Negishi coupling approach to 2,6-di(hetero)aryl substituted dithienothiazines – a novel class of electronically fine-tunable redox systems

2015 ◽  
Vol 2 (5) ◽  
pp. 481-491 ◽  
Author(s):  
Catherine Dostert ◽  
Thomas J. J. Müller
Keyword(s):  
Electronic Properties ◽  
Cross Coupling ◽  
Redox Systems ◽  
One Pot ◽  
Negishi Coupling ◽  
Coupling Approach

2,6-Di(hetero)aryl substituted dithienothiazines with fine-tunable electronic properties are efficiently accessible by lithiation–lithium–zinc exchange–Negishi cross-coupling in a one-pot fashion.

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>

scholarly journals A catalytic asymmetric cross-coupling approach to the synthesis of cyclobutanes

2021 ◽  
Author(s):  
F. Wieland Goetzke ◽  
Alexander M. L. Hell ◽  
Lucy van Dijk ◽  
Stephen P. Fletcher
Keyword(s):  
Cross Coupling ◽  
Coupling Approach ◽  
Catalytic Asymmetric

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.

scholarly journals Metal-Free C-Se Cross-Coupling Enabled by Photoinduced Intermolecular Charge Transfer

2021 ◽  
Author(s):  
Chen Zhu ◽  
Serik Zhumagazy ◽  
Huifeng Yue ◽  
Magnus Rueping
Keyword(s):  
Charge Transfer ◽  
Visible Light ◽  
Electron Donor ◽  
Cross Coupling ◽  
Metal Free ◽  
Intermolecular Charge Transfer ◽  
Donor Acceptor

Metal-free C-Se cross-couplings via the formation of electron-donor-acceptor (EDA) complexes have been developed. The visible-light induced reactions can be applied for the synthesis of a series of unsymmetrical diaryl selenides...

Direct C–H cross-coupling approach to heteroaryl coumarins

2012 ◽  
Vol 10 (13) ◽  
pp. 2692 ◽  
Author(s):  
Minsik Min ◽  
Bomi Kim ◽  
Sungwoo Hong
Keyword(s):  
Cross Coupling ◽  
Coupling Approach

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study

2020 ◽  
pp. 1-17
Author(s):  
Mohsen Doust Mohammadi ◽  
Idris H. Salih ◽  
Hewa Y. Abdullah
Keyword(s):  
Electronic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Physical Adsorption ◽  
Single Point ◽  
Basis Set ◽  
Total Density ◽  
Electron Configuration ◽  
Doped Fullerenes ◽  
Donor Acceptor

In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the outer surface of pristine fullerene (C[Formula: see text]), as well as C[Formula: see text]X ([Formula: see text], Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the HSEH1PBE functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD and M062X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and the quantum theory of atoms in molecules (QTAIM) were implemented using the B3LYP-D3/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor NBO interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the AMD molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. Among the doped fullerenes, Ge-doped structure has very high adsorption energy compared to other elements. Generally, it was revealed that the sensitivity of the adsorption will be increased when the AMD molecule interacts with the decorated fullerenes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanocarrier.

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