A5008409444- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Magnetism in coordination complexes
- Lanthanide and Transition Metal Complexes
- Boron Compounds in Chemistry
- Crystallography and molecular interactions
- Radiopharmaceutical Chemistry and Applications
- Organometallic Complex Synthesis and Catalysis
- Supramolecular Chemistry and Complexes
- Carbon dioxide utilization in catalysis
- Radioactive element chemistry and processing
- biodegradable polymer synthesis and properties
- Metal complexes synthesis and properties
- Polyoxometalates: Synthesis and Applications
- Metal-Organic Frameworks: Synthesis and Applications
- Nuclear Materials and Properties
- Radical Photochemical Reactions
- Organoboron and organosilicon chemistry
- Advanced Photocatalysis Techniques
- Asymmetric Hydrogenation and Catalysis
- Machine Learning in Materials Science
- Boron and Carbon Nanomaterials Research
- Chemical Synthesis and Characterization
- Inorganic Chemistry and Materials
- Catalytic Cross-Coupling Reactions
Heriot-Watt University
2012-2024
Riverbank Local Redevelopment Authority
2016
The Ohio State University
2013
Baylor University
2007
The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it been shown that these LLMs can learn and predict properties through fine-tuning. Using natural to train machine learning opens doors a wider audience, as field-specific featurization techniques be omitted. In this work, we explore the potential limitations approach. We studied performance fine-tuning three open-source (GPT-J-6B, Llama-3.1-8B, Mistral-7B) for range different questions....
A series of FeIII2LnIII2 clusters have been synthesised under facile bench top conditions. The resulting pack in a manner akin to the calixarene solvate, and represent an important entry point this new type 3d–4f system.
Abstract In the cone conformation calix[4]arenes possess lower‐rim polyphenolic pockets that are ideal for complexation of various transition‐metal centres. Reaction these molecules with manganese salts in presence an appropriate base (and some cases co‐ligand) results formation a family calixarene‐supported [Mn III 2 Mn II ] clusters behave as single‐molecule magnets (SMMs). Variation alkyl groups present at upper‐rim allows expression degree control over self‐assembly SMM building blocks,...
A series of calix[4]arene-supported LnIII6 clusters have been synthesised under facile bench top conditions. The magnetic and structural properties these are reported, the latter suggesting that LnIII-calix[4]arene moiety may be used for construction other assemblies in a manner akin to MnIII-calix[4]arene analogue.
A series of cobalt(III) complexes LCoX, where L = 5,10,15,20-tetraphenylporphyrin (TPP), 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin (TFPP), and 2,3,7,8,12,13,17,18-octaethylporphyirn (OEP) X Cl or acetate, has been investigated for homopolymerization propylene oxide (PO) copolymerization PO CO2 to yield polypropylene (PPO) carbonate (PPC) (PC), respectively. These reactions were carried out both with without the presence a cocatalyst, namely, 4-dimethylaminopyridine (DMAP) PPN+Cl–...
This paper describes the synthesis and catalytic testing of a palladium complex with 5-membered chelating [N,O] ligand, derived from condensation 2,6-diisopropylphenyl aniline maple lactone. catalyst was active towards Suzuki-Miyaura cross-coupling reaction, its activity optimised through selection base, solvent, loading temperature. The conditions are mild, occurring at room temperature over short timescale (1 h) using solvents considered to be ‘green’. A substrate scope then carried out in...
A combination of complementary cluster ligands results in the formation a new calixarene-supported ferromagnetic [Mn5] cage that displays characteristic bonding modes each support.
Treatment of [RuCl(PP(3)(iPr))](+)Cl(-) (PP(3)(iPr) = P(CH(2)CH(2)P(i)Pr(2))(3)) with hydrazine, phenylhydrazine, and methylhydrazine afforded side-on bound hydrazine complexes [RuCl(η(2)-H(2)N-NH(2))(η(3)-PP(3)(iPr))](+), [RuCl(η(2)-H(2)N-NHPh)(η(3)-PP(3)(iPr))](+), [RuCl(η(2)-H(2)N-NHMe)(η(3)-PP(3)(iPr))](+). The analogous reactions [RuCl(2)(PP(3)(Ph))] (PP(3)(Ph) P(CH(2)CH(2)PPh(2))(3)) end-on [RuCl(η(1)-H(2)N-NH(2))(PP(3)(Ph))](+), [RuCl(η(1)-H(2)N-NHPh)(PP(3)(Ph))](+),...
Abstract p ‐ tert ‐Butylcalix[4]arene is a bowl‐shaped molecule capable of forming range polynuclear metal clusters under different experimental conditions. ‐Butylcalix[8]arene (TBC[8]) significantly more flexible analogue that has previously been shown to form mono‐ and binuclear lanthanide (Ln) complexes. The latter (cluster) motif commonly observed involves the calixarene adopting near double‐cone conformation, features which suggested it may be exploited as type assembly node in...
Treatment of trans-[MHCl(dmpe)2] (M = Fe, Ru) with hydrazine afforded the hydrido complexes cis- and trans-[MH(N2H4)(dmpe)2]+ which have been characterized by NMR spectroscopy (1H, 31P, 15N). Both cis trans isomers Fe complex isomer Ru were X-ray crystallography. Reactions acid base a range N2Hx complexes, including several unstable hydrazido complexes.
Here we present three structurally diverse clusters stabilised by the same macrocyclic polyphenol; <italic>t</italic>-butylcalix[8]arene.
Phosphinate ligands allow for the transformation of a calix[4]arene supported [Mn(III)(2)Mn(II)(2)] tetramer cluster motif into an unusual [Mn(III)Mn(II)](2) dimer dimers; clusters self-assemble in crystal to form bi-layer arrays reminiscent typical packing calixarene solvates.
Reduction of 1,12-closo-C2B10H12 or its C,C-dimethyl analogue with sodium in liquid ammonia followed by metallation {CpCo}2+, {(arene)Ru}2+ {(dppe)Ni}2+ fragments affords the first examples 4,1,10-MC2B10 species; thermolysis these yields appropriate 4,1,12-MC2B10 isomers, unavailable for (arene)Ru metallacarboranes similar known 4,1,6-MC2B10 compounds.
Reduction of 4-(p-cymene)-4,1,12-closo-RuC2B10H12 followed by metallation with {M'} fragments (M' = {CpCo2+}, {(arene)Ru2+} or {(dppe)Ni2+}) affords 14-vertex bimetallic 1,14,2,10-RuM'C2B10 species having bicapped hexagonal antiprismatic structures.
The initial use of oxacalix[3]arene in manganese chemistry affords an unusual [Mn10] supertetrahedron with even more oxidation state distribution.
Attempted crystallographic studies of the known compounds 4-Cp-4,1,8- closo -CoC 2 B 10 H 12 and 4-Cp-4,1,12- were frustrated because disorder which was impossible satisfactorily to model. Thus family Cp* 4-Cp*-4,1,6- , 4-Cp*-4,1,8- 4-Cp*-4,1,12- prepared. The 11 NMR spectroscopic properties these are closely similar those their Cp analogues. All three studied crystallographically. 4,1,8- 4,1,12-species isomorphous partially disordered, however successfully modelled structural analyses...
Reduction of the tethered carborane 1,2-(CH2)3-1,2-closo-C2B10H10 followed by treatment with CoCl2/NaCp, [(p-cymene)RuCl2]2(p-cymene=C6H4MeiPr-1,4), (PMe2Ph)2PtCl2 or (dppe)NiCl2(dppe=Ph2PCH2CH2PPh2) affords reasonable yields new 13-vertex metallacarboranes 1,2-(CH2)3-4-Cp-4,1,2-closo-CoC2B10H10 (1), 1,2-(CH2)3-4-(p-cymene)-4,1,2-closo-RuC2B10H10 (2), 1,2-(CH2)3-4,4-(PMe2Ph)2-4,1,2-closo-PtC2B10H10 (3) and 1,2-(CH2)3-4,4-(dppe)-4,1,2-closo-NiC2B10H10 (4), respectively. All compounds were...
Treatment of trans-[FeCl(2)(dmpe)(2)] with phenylhydrazine and 1 equiv base afforded the side-on bound phenylhydrazido complex cis-[Fe(η(2)-NH(2)NPh)(dmpe)(2)](+). Further deprotonation phenyldiazene cis-[Fe(η(2)-HN═NPh)(dmpe)(2)] as a mixture diastereomers. cis-[RuCl(2)(dmpe)(2)] or methylhydrazine end-on complexes cis-[RuCl(η(1)-NH(2)NHR)(dmpe)(2)](+) (R = Ph, Me). substituted hydrazine cis-[Ru(η(2)-NH(2)NPh)(dmpe)(2)](+) well methyldiazene cis-[Ru(η(2)-HN═NR)(dmpe)(2)] Me),...
Abstract Although supraicosahedral (hetero) boranes have long been of interest to theoreticians, the area is under-developed from a synthetic viewpoint. The synthesis carboranes by reduction then capitation ( RedCap ) C 2 B 10 species attractive, but unsuccessful as cage carbon atoms are free separate in step. Studies on 4,1,6-MC 13-vertex metallacarboranes shown that partial degradation such can be facile process, spite fact binding energy metal atom carborane framework at least high...
Rare-earth octahedra have been previously synthesised using p-tert-butylcalix[4]arene as a cluster support. Introduction of heteroatom bridge in the calixarene framework, with concomitant alteration to nature metal binding pocket, influences lanthanide composition cluster.
A new calix[4]arene-supported MnIIIMnII cluster, formed by the introduction of 3,5-dichlorobenzoate to a system known afford MnIII2MnII2 Single-Molecule Magnets (SMMs), assembles in layered manner through halogen interactions; structural and magnetic properties this cluster are presented.
Unexpected panelling by μ6-CO3(2-) anions has been observed to support the formation of a new and unusual Co15 cluster. The arrangement is further stabilised bis-phenolate ligands which assemble in manner akin tetrahomodioxacalix[4]arene. reaction proceeds very low yield as are formed situ, but targeted synthesis addition carbonate improves synthetic highlights pivotal role this anion overall assembly process.