A5042557567- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Chemical Synthesis and Analysis
- Supramolecular Chemistry and Complexes
- Asymmetric Hydrogenation and Catalysis
- Organometallic Complex Synthesis and Catalysis
- Catalytic Cross-Coupling Reactions
- Catalytic C–H Functionalization Methods
- Porphyrin and Phthalocyanine Chemistry
- Fluorine in Organic Chemistry
- Magnetism in coordination complexes
- Ferrocene Chemistry and Applications
- Metal complexes synthesis and properties
- Click Chemistry and Applications
- Synthesis and Biological Evaluation
- Crystal structures of chemical compounds
- Synthetic Organic Chemistry Methods
- Synthesis and Reactions of Organic Compounds
- Metal-Organic Frameworks: Synthesis and Applications
- Lanthanide and Transition Metal Complexes
- Organoboron and organosilicon chemistry
- Carbon dioxide utilization in catalysis
- Oxidative Organic Chemistry Reactions
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
University of Southampton
2016-2025
Engineering and Physical Sciences Research Council
2011-2021
University of Eastern Finland
2019
University College London
2017-2019
Hebrew University of Jerusalem
2019
University of Science and Technology of China
2019
Uppsala University
2019
Jiangnan University
2019
Prairie View A&M University
2019
Shizuoka University
2019
The direct introduction of the valuable SCF
<h2>Summary</h2> Active template auxiliary methodologies have previously been developed for the stereoselective synthesis of chiral interlocked molecules in which mechanical bond provides sole stereogenic unit. To date, however, covalent has included half-axle components (rotaxanes) or pre-macrocycle (catenanes), and thus mechanically rotaxane catenane syntheses rely on different components. Here, we present a single, simple amino-acid-derived macrocycle that mediates formation both...
Chiral complexes of palladium, 1, with the new tridentate 'pincer' ligand 2,6-lutidinyl-biscarbene (C⁁N⁁C), have been prepared; in solid state they exhibit helical C2 symmetrical structures which are persistent solution at least up to 80 °C; chiral nature 1 has established by NMR methods using Pirkle's acid as a discriminating agent; racemic mixtures highly active catalysts Heck coupling reactions.
N1-Hydroxy-N8-ferrocenyloctanediamide, JAHA (7), an organometallic analogue of SAHA containing a ferrocenyl group as phenyl bioisostere, displays nanomolar inhibition class I HDACs, excellent selectivity over IIa and anticancer action in intact cells (IC50 = 2.4 μM, MCF7 cell line). Molecular docking studies 7 HDAC8 (a,b) suggested that the moiety can overlap with aryl cap should display similar HDAC inhibition, which was borne out vitro assay values against (μM, SD parentheses): SAHA, 1.41...
A series of custom-designed isoskeletal tetranuclear 3d/4f coordination clusters (CCs) show high efficiency as catalysts in Friedel–Crafts alkylation.
Owing to the unknown correlation of a metal’s ligand and its resulting preferred speciation in terms oxidation state, geometry, nuclearity, rational design multinuclear catalysts remains challenging. With goal accelerate identification suitable ligands that form trialkylphosphine-derived dihalogen-bridged Ni(I) dimers, we herein employed an assumption-based machine learning approach. The workflow offers guidance space for desired without (or only minimal) prior experimental data points. We...
Abstract The relative strength of noncovalent interactions between a thioether sulfur atom and various π systems in designed top pan molecular balances was determined by NMR spectroscopy. Compared to its oxygen counterpart, the displays remarkable ability interact with almost equal facility over entire range studied, simple alkene emerging as most powerful partner. With exception O⋅⋅⋅heteroarene interaction, all are favoured oxygen.
The marine cyanobacterium Prochlorococcus is a main contributor to global photosynthesis, whilst being limited by iron availability. Cyanobacterial genomes generally encode two different types of FutA iron-binding proteins: periplasmic FutA2 ABC transporter subunits bind Fe(III), while cytosolic FutA1 binds Fe(II). Owing their small size and economized genome ecotypes typically possess single futA gene. How the encoded protein might Fe oxidation states was previously unknown. Here, we use...
In 1971, Schill recognized that a prochiral macrocycle encircling an oriented axle led to geometric isomerism in rotaxanes. More recently, we identified overlooked chiral stereogenic unit rotaxanes arises when encircles axle. Here, show both units can be accessed using equivalent strategies, with single weak stereodifferentiating interaction sufficient for moderate excellent stereoselectivity. Using this understanding, demonstrated the first direct enantioselective (70% ee) synthesis of...
Divalent samarium and ytterbium metallocenes reduce hexazatrinaphthylene to an S = 1/2 radical trianion with multiconfigurational character.
Copper catalyzed aldehyde–alkyne–amine (A3) couplings lead to multifunctional, racemic, propargylic amines, many on a multigram scale. As part of an industrial collaboration, selection linkers was purified by chiral HPLC afford single enantiomers, the absolute configuration which determined vibrational circular dichroism (vCD). To show medicinal chemistry applications, selected were further derivatized into potential cellular probes and (+)-JQ1 containing PROTACs (proteolysis targeting...
Fluorine spin pairs that are constrained in spatial proximity show large scalar spin-spin couplings, despite the atoms being separated by several bonds. This is due to a non-bonded atomic interaction related partial overlapping of fluorine p-orbitals. In this paper we exploit phenomenon create long-lived singlet order on pair. form order, which, example molecule, more than an magnitude longer longitudinal has potential be useful magnetic resonance imaging and molecular tracing experiments,...
Herein we describe a new class of zwitterionic heavier pnictogen species with bis(NHC)borate as stabilizing ligands, enabling the isolation Sb and Bi in +1, +2, +3 oxidation states. Computational analysis pnictinidines revealed their cationis character, well unique electronic properties that contribute to nucleophilicity stability. These systems participate key organometallic transformations, including oxidative addition reductive elimination pro-cesses, display redox catalytic activity...
Four new 2-amidopyrroles and 2,5-diamidopyrroles have been synthesized their anion complexation properties investigated. The crystal structures of these receptors elucidated reveal hydrogen bonding in the solid state leading to dimer network formation. Selectivity for oxo-anions has demonstrated by (1)H NMR titration techniques.
Abstract A series of new ( N′ ‐substituted)‐hydrazo‐4‐aryl‐1,4‐dihydropyridines was successfully synthesized via a facile one‐pot catalytic pathway utilizing azines and propiolate esters as starting materials one‐dimensional copper benzotriazole‐based coordination polymer catalyst. In the absence catalyst, corresponding 5‐substituted 4,5‐dihydropyrazoles were formed in moderate to high yields. Fine‐tuning catalysts allowed us gain more insights regarding plausible reaction mechanism. magnified image
Solid/gas single-crystal to (SC-SC) hydrogenation of appropriate diene precursors forms the corresponding σ-alkane complexes [Rh(Cy2P(CH2) nPCy2)(L)][BArF4] ( n = 3, 4) and [ RhH(Cy2P(CH2)2( CH)(CH2)2PCy2)(L)][BArF4] 5, L norbornane, NBA; cyclooctane, COA). Their structures, as determined by X-ray diffraction, have cations exhibiting Rh···H-C σ-interactions which are modulated both chelating ligand identity alkane, while all sit in an octahedral anion microenvironment. These range from η2,η2...
The ferrocene analogue <bold>4b</bold> had an IC<sub>50</sub> = 4 nM (HDAC1), 180 (HDAC8) and was effective in a <italic>Xenopus</italic> model of tubulin deacetylation. Analogue <bold>4a</bold> displayed mainly μM values against HDACs apart from HDAC6 (IC<sub>50</sub> 69 nM).
Copper-catalyzed conjugate addition of diorgano zinc reagents to nitroacrylate 1 followed by a subsequent nitro-Mannich reaction and in situ lactamization leads an efficient one-pot synthesis 1,3,5-trisubstituted 4-nitropyrrolidin-2-ones (5). The versatility the is shown for wide range N-p-(methoxy)phenyl protected aldimines 3 derived from alkyl, aryl, heteroaryl aldehydes. densely functionalized pyrrolidin-2-ones 5 are isolated as single diastereoisomers (40 examples, 33–84% yield). An...
The convenient synthesis of a new class conjugated aza-BODIPY derivatives from readily available precursors has been achieved. materials bear close structural similarity to BODIPYs but differ significantly in electronic configuration known derivatives, leading markedly different absorption and emission properties.
The expression "isostructural polymorphs" would appear to be an impossible combination of two mutually incompatible words. "Isostructural" implies a high degree structural similarity; however, conversely, "polymorph" distinguishability. structures newly determined polymorphs 3-chloromandelic acid nevertheless justify the use this expression, for they differ only in crystal symmetry and hardly at all molecular position or conformation within crystalline lattice. We demonstrate that parameters...
The pharmaceutically active compound theophylline (T) was cocrystallized with the amides formamide (1), acetamide (2), N-methylformamide (3), N,N-dimethylformamide (4), benzamide (5), and pyrazinamide (6), systems T:1, T:5, T:6 displaying polymorphic behavior. cocrystals (T:1), (T:2), (T:5), one polymorph of cocrystal (T:6-I), contain an R22(9) hydrogen bonding motif between amide formers HN–C–C═O moiety molecule (an amide-pseudo synthon). This was, however, absent from other (T:6-II) also...
The employment of three structurally related Schiff bases H2L1, H2L2, and H3L3 with zinc lanthanide salts under various reaction conditions, gave four families compounds formulated as [ZnII2LnIII2(L1)4(EtOH)6][ClO4]2 (1–3), [ZnII5Ln(OH)(L1)6(H2O)] (4–6), [ZnII4LnIII2(OH)2(L2)4 (OAc)2(NO3)2(DMF)3]·DMF (7–9), [ZnII2LnIII2(L3)2(NO3)2(CO3)2(CH3OH)2] (10–12) robust novel topologies. Synthetic aspects are discussed. A comprehensive topological analysis all reported ZnII/LnIII CCs a core nuclearity...
5-Phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-ones react under palladium- and visible light photoredox catalysis, in refluxing methanol, with aryldiazonium salts to afford the respective 5-(2-arylphenyl) analogues. With 2- or 4-fluorobenzenediazonium derivatives, both fluoroaryl- methoxyaryl- products were obtained, latter resulting from a SNAr on fluorobenzenediazonium salt ("nuisance effect"). A computational DFT analysis of palladium-catalysed palladium/ruthenium-photocalysed mechanism for...
Mechanically chelating ligands have untapped potential for the engineering of metal ion properties. Here we demonstrate this principle in context CoII -based single-ion magnets. Using multi-frequency EPR, susceptibility and magnetization measurements found that these complexes show some highest zero field splittings reported five-coordinate to date. The predictable coordination behaviour interlocked allowed magnetic properties their be evaluated computationally a priori our combined...