We report a method to convert discrete representations of molecules and from multidimensional continuous representation. This model allows us generate new for efficient exploration optimization through open-ended spaces chemical compounds. A deep neural network was trained on hundreds thousands existing structures construct three coupled functions: an encoder, decoder predictor. The encoder converts the representation molecule into real-valued vector, these vectors back molecular...

Reaction of 2,3,6,7,10,11-hexaaminotriphenylene with Ni2+ in aqueous NH3 solution under aerobic conditions produces Ni3(HITP)2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene), a new two-dimensional metal–organic framework (MOF). The material can be isolated as highly conductive black powder or dark blue-violet films. Two-probe and van der Pauw electrical measurements reveal bulk (pellet) surface (film) conductivity values 2 40 S·cm–1, respectively, both records for MOFs among the best any...

Abstract The utility of metal–organic frameworks (MOFs) as functional materials in electronic devices has been limited to date by a lack MOFs that display high electrical conductivity. Here, we report the synthesis new electrically conductive 2D MOF, Cu 3 (HITP) 2 (HITP=2,3,6,7,10,11‐hexaiminotriphenylene), which displays bulk conductivity 0.2 S cm −1 (pellet, two‐point‐probe). Devices synthesized simple drop casting dispersions function reversible chemiresistive sensors, capable detecting...

Abstract Control over the architectural and electronic properties of heterogeneous catalysts poses a major obstacle in targeted design active stable non-platinum group metal electrocatalysts for oxygen reduction reaction. Here we introduce Ni 3 (HITP) 2 (HITP=2, 3, 6, 7, 10, 11-hexaiminotriphenylene) as an intrinsically conductive metal-organic framework which functions well-defined, tunable electrocatalyst alkaline solution. exhibits activity competitive with most stability during extended...

Electrically conductive metal–organic frameworks (MOFs) are emerging as a subclass of porous materials that can have transformative effect on electronic and renewable energy devices. Systematic advances in these depend critically the accurate reproducible characterization their electrical properties. This is made difficult by numerous techniques available for measurements dependence metrics device architecture external variables. These challenges, common to all types devices, especially...

The high reactivity of acenes can reduce their potential applications in the field molecular electronics. Although pentacene is an important material for use organic field-effect transistors because its charge mobility, a major disadvantage hindering development applications. In this study, several reaction pathways thermal dimerization were considered computationally. formation acene dimers via central benzene ring and acene-based polymers found to be preferred pathways, depending on length...

Abstract The utility of metal–organic frameworks (MOFs) as functional materials in electronic devices has been limited to date by a lack MOFs that display high electrical conductivity. Here, we report the synthesis new electrically conductive 2D MOF, Cu 3 (HITP) 2 (HITP=2,3,6,7,10,11‐hexaiminotriphenylene), which displays bulk conductivity 0.2 S cm −1 (pellet, two‐point‐probe). Devices synthesized simple drop casting dispersions function reversible chemiresistive sensors, capable detecting...

Polyfurans have never been established as useful conjugated polymers, previously they were considered to be inherently unstable and poorly conductive. Here, we show the preparation of stable conducting polyfuran films by electropolymerization a series oligofurans different chain lengths substituted with alkyl groups. The good conductivity in order 1 S cm-1, environmental electrochemical stabilities, very smooth morphologies (roughness 1-5 nm), long effective conjugation lengths, well-defined...

Well-defined monodisperse conjugated oligomers, which have planar backbones and are free from the disturbance of substituents, attract broad interest. Herein, we report a series symmetrical, isomerically pure oligofurans, namely, 16-mer 16F-6C6 together with related nF-2C6 (n = 4, 6, 8). Through computational studies detailed spectroscopic X-ray characterization, for first time, show that planarity furan backbone is almost unaffected by head-to-head defect known to cause considerable twists...

ABSTRACT The first observation that PBBTPD, a low bandgap, ambipolar conjugated donor‐acceptor (DA) polymer based on benzobisthiadiazole (BBT), possesses an open‐shell singlet ground state as well thermally accessible triplet is described. Similarly, interesting electronic behavior in semiconducting organic DA oligomers BBT also observed. Theoretical predictions have suggested such due to the biradicaloid character of and we provide experimental evidence indicating these are correct....

Singlet exciton fission is a mechanism that could potentially enable solar cells to surpass the Shockley-Queisser efficiency limit by converting single high-energy photons into two lower-energy triplet excitons with minimal thermalization loss. The ability make use of singlet enhance cell efficiencies has been limited, however, sparsity materials energies above bandgaps common semiconductors such as Si and GaAs. Here, we employ high-throughput virtual screening procedure discover new organic...

At last, two general types of radical adducts have been obtained by the addition radicals to a stable N-heterocyclic carbene. Addition products were with (iPrO)2(O)P. and [(CO)5Re.], while [(CO)5Mn.] [(CO)3CpMo.] (Cp=η5-cyclopentadienyl) substitution one carbonyl ligand coordination metal center occurred give novel metal-centered (see scheme).

A Raman spectroscopic analysis revealed that π-conjugation does not reach saturation at least up to the octamer in long α-oligofurans and spreads over 14-15 furan units polyfuran. Comparing DFT calculations with experimental results suggests a considerable amount of HF exchange is required reproduce computationally observed conjugation.

Stable N-heterocyclic carbenes and germylenes were allowed to react with a phosphonyl radical, (i-PrO)2(O)P˙ (7), generated by photolysis of [(i-PrO)2(O)P]2Hg. The products identified EPR spectroscopy. An unsaturated carbene (1) germylene (3) 7 at the divalent atom give unstable radical (τ½ = 0.2 s). A benzo-annulated (4) saturated (6) more active radicals. (2) silylene (5) undergo rapid reaction (in dark) [(i-PrO)2(O)P]2Hg yield unusual silyl phosphites. In these cases only secondary...

The first enol silenolates, (tBuMe2Si)2SiC(OLi)Ad and (tBu2MeSi)2SiC(OLi)Ad, were synthesized characterized by X-ray spectroscopy. Calculations show that, in contrast to organic enolates, which exist predominantly the form regardless of solvation, silenolates (left) is favored nonpolar solvents, keto (right) when strongly solvated. Ad=1-adamantyl. Detailed facts importance specialist readers are published as ”Supporting Information”. Such documents peer-reviewed, but not copy-edited or...

Reaction of silyl substituted dichlorosilanes with lithiosilanes in hexane leads exclusively to the corresponding stable radicals. Two radicals, new (t-Bu2MeSi)2HSi(t-Bu2MeSi)2Si• (1) and previously isolated (t-Bu2MeSi)3Si• (2), were fully characterized including by X-ray crystallography. This one-step method is general was applied for synthesis other Upon irradiation radical 1 (yellow solution hexane) decays yield disproportionation products, silane disilene (blue colored). In contrast, 2...

Group 14 element bis(silyl)-substituted radicals (R3Si)2XE• (E = C, Si, Ge; X H, Re(CO)5, F) and (R3Si)(1-Ad)HC• have been studied by EPR spectroscopy DFT calculations. The significant difference in the kinetic stability at 240 K of hydrogen-substituted persistent C-centered analogous short-lived Si- Ge-centered is explained different decay mechanisms: H abstraction for E C dimerization Ge. 1Hα 29Siβ hyperfine coupling constants (hfcc) these dominating negative spin-polarization (SP)...

Die ersten Enolsilenolate, (tBuMe2Si)2SiC(OLi)Ad und (tBu2MeSi)2SiC(OLi)Ad, wurden synthetisiert röntgenstrukturanalytisch charakterisiert. Im Unterschied zu organischen Enolaten, die ungeachtet ihrer Solvatisierung vorrangig in der Enolform vorliegen, ist bei Silenolaten Rechnungen zufolge (links) unpolaren Lösungsmitteln Ketoform (rechts) stark solvatisierenden bevorzugt. Ad=1-Adamantyl.

The thermally stable [(tBuMe2 Si)2 M] (M=Zn, Hg) generate R3 Si(.) radicals in the presence of [(dmpe)Pt(PEt3 )2 ] at 60-80 °C. reaction proceeds via hexacoordinate Pt complexes, (M=Zn (2 a and 2 b), M=Hg (3 3 b)) which were isolated characterized. Mild warming or photolysis lead to homolytic dissociation Pt-MSiR3 bond generating silyl novel unstable pentacoordinate platinum paramagnetic complexes (5), Hg (6)) whose structures determined by EPR spectroscopy DFT calculations.

Current high-throughput screening assay optimization is often a manual and time-consuming process, even when utilizing design-of-experiment approaches. A cross-platform, Cloud-based Bayesian optimization-based algorithm was developed as part of the National Center for Advancing Translational Sciences (NCATS) ASPIRE (A Specialized Platform Innovative Research Exploration) Initiative to accelerate preclinical drug discovery. cell-free papain enzymatic activity used proof concept biological...

Zwei Grundtypen von Radikaladdukten wurden bei der Addition Radikalen an ein stabiles N-heterocyclisches Carben erhalten. (iPrO)2(O)P. und [(CO)5Re.] lieferten die Additionsprodukte, [(CO)5Mn.] [(CO)3CpMo.] (Cp=η5-Cyclopentadienyl) dagegen wurde Carbonylligand ersetzt, durch Koordination das Metallzentrum entstanden neuartige metallzentrierte Radikale (siehe Schema).