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Network search algorithms and scoring functionsfor advanced-level computerized synthesis planning
(Wiley, 2022)In 2020, a“hybrid”expert-AI computer program called Chematica (a.k.a. Synthia)was shown to autonomously plan multistep syntheses of complex natural prod-ucts, which remain outside the reach of purely data-driven AI programs. ... -
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
(American Chemical Society, 2022)The direct catalytic alkynylation/dehydrative cyclization of 2-amino-3-trifluoroacetyl-pyridines on water was developed for the efficient synthesis of a broad range of fluorinated 1,8-naphthyridines from terminal alkynes. ... -
Non-Kolbe electrolysis of N-protected-α-amino acids: a standardized method for the synthesis of N-protected (1-methoxyalkyl)amines
(Royal Society of Chemistry, 2022-01-12)Here, we report a standardized method for the synthesis of N-protected (1-methoxyalkyl)amines by the electrochemical decarboxylative α-methoxylation of α-amino acid derivatives using the commercially available, easy-to-use, ... -
Novel Method for the Synthesis of Merocyanines: New Photophysical Possibilities for a Known Class of Fluorophores
(Wiley, 2023)A new, transformative method for the preparation of rhodols and other merocyanines from readily available tetrafluorohydroxybenzaldehyde and aminophenols has been developed. It is now possible to prepare merocyanines bearing ... -
On-off-on Control of Molecular Inversion Symmetry via Multi-stage Protonation: Elucidating Vibronic Laporte Rule
(Wiley, 2022)The Laporte rule dictates that one- and two-photon absorption spectra of inversion-symmetric molecules should display alternatively forbidden electronic transitions; however, for organic fluorophores, drawing clear distinction ... -
On-Surface Azide–Alkyne Cycloaddition Reaction: Does It Click with Ruthenium Catalysts?
(American Chemical Society, 2022)Owing to its simplicity, selectivity, high yield, and the absence of byproducts, the “click” azide–alkyne reaction is widely used in many areas. The reaction is usually catalyzed by copper(I), which selectively produces ... -
On-Surface Stereochemical Characterization of a Highly Curved Chiral Nanographene by Noncontact Atomic Force Microscopy and Scanning Tunneling Microscopy
(Chinese Chemical Society, 2023)A highly distorted chiral nanographene structure composed of triple corannulene-fused [5]helicenes is prepared with the help of the Heck reaction and oxidative photo-cyclization with an overall isolated yield of 28%. ... -
Palladium-Catalyzed Access to Benzocyclobutenone-Derived Ketonitrones via C(sp2)–H Functionalization
(American Chemical Society, 2022)The palladium-catalyzed C(sp2)–H functionalization of bromoaryl aldonitrones leading to benzocyclobutenone-derived ketonitrones is described. This method allows for the preparation of a wide range of strained, four-membered ... -
Path-dependency of energy decomposition analysis & the elusive nature of bonding
(Royal Society of Chemistry, 2022)Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with the D2h symmetry point group. For ... -
PEGylated Network Nanostructured by Gold Nanoparticles for Electrochemical Sensing of Aromatic Redox and Nonredox Analytes
(American Chemical Society, 2023)We present the design, tailoring, and physicochemical properties of a multicomponent polyethylene glycol (PEG)-based polymer doped with spherical nanoparticles modified with a lipoic acid derivative of cyclodextrin and its ... -
Photocatalysis in Aqueous Micellar Media Enables Divergent C–H Arylation and N-Dealkylation of Benzamides
(American Chemical Society, 2022-03-04)Photocatalysis in aqueous micellar media has recently opened wide avenues to activate strong carbon−halide bonds. So far, however, it has mainly explored strongly reducing conditions, restricting the available chemical ... -
Polarized, V-Shaped, and Conjoined Biscoumarins: From Lack of Dipole Moment Alignment to High Brightness
(American Chemical Society, 2022)Eleven conjoined coumarins possessing a chromeno[3,4-c]chromene-6,7-dione skeleton have been synthesized via the reaction of electron-rich phenols with esters of coumarin-3-carboxylic acids, catalyzed by either Lewis acids ... -
Porphyrins as Promising Photocatalysts for Red-Light-Induced Functionalizations of Biomolecules
(American Chemical Society, 2022)Red-light enables deeper material penetration, which is important for biological applications and has consequences for chemical synthesis. Therefore, the search for new photocatalysts that absorb in this region is crucial. ... -
Promiscuous Lipase-Catalyzed Knoevenagel–Phospha–Michael Reaction for the Synthesis of Antimicrobial β-Phosphono Malonates
(MDPI, 2022)An enzymatic route for phosphorous–carbon bond formation was developed by discovering new promiscuous activity of lipase. We reported a new metal-free biocatalytic method for the synthesis of pharmacologically relevant ... -
Promiscuous Lipase-Catalyzed Markovnikov Addition of H-Phosphites to Vinyl Esters for the Synthesis of Cytotoxic α-Acyloxy Phosphonate Derivatives
(MDPI, 2022-03-07)An enzymatic route for phosphorous-carbon- bond formation is developed by discovering new promiscuous activity of lipase. This biocatalytic transformation of phosphorous-carbon- bond addition leads to biologically and ... -
Propargylation of CoQ0 through the Redox Chain Reaction
(American Chemical Society, 2022-01)An efficient catalytic propargylation of CoQ0 is described by employing the cooperative effect of Sc(OTf)3 and Hantzsch ester. It is suggested to work through the redox chain reaction, which involves hydroquinone and dimeric ... -
Pyridine N-oxides as HAT reagents for photochemical C–H functionalization of electron-deficient heteroarenes
(Royal Society of Chemistry, 2022)Pyridine N-oxides have only recently marked their presence in the photocatalysis field, mainly serving as oxypyridinium salt precursors. Herein, their unique reactivity as a hydrogen atom transfer reagent in photochemical, ... -
Pyrrolizine fused bipolar PAHs as a new strategy towards the efficient red and NIR emissive dyes
(Royal Society of Chemistry, 2024)We report the synthesis and characterization of the first pyrrolizine-embedded PAH systems. The bipolar core, based on a naphthalimide and indole fusion, was successfully synthesized through a one-pot cascade of Suzuki/Boc ... -
A quest for ideal electric field-driven MX@C70 endohedral fullerene memristors: which MX fits the best?
(Royal Society of Chemistry, 2023)Endohedral fullerenes with a dipolar molecule enclosed in the fullerene cage have great potential in molecular electronics, such as diodes, switches, or molecular memristors. Here, we study a series of model systems based ... -
Realization of nitroaromatic chromophores with intense two-photon brightness
(Royal Society of Chemistry, 2023)Strong fluorescence is a general feature of dipyrrolonaphthyridinediones bearing two nitrophenyl substituents. Methyl groups simultaneously being weakly electron-donating and inducing steric hindrance appear to be a key ...