Why 1,2‑quinone derivatives are more stable than their 2,3‑analogues? [PDF]
, 2015 In this work, we have studied the relative stability of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a ...
Dominikowska, Justyna +6 more
core +2 more sources
Angewandte Chemie International Edition, EarlyView.An air‐stable, easily prepared, bifunctional Cu(II)/imidazolium complex enables highly enantioselective α‐alkylation of 1,3‐dicarbonyls with outstanding productivity (TON up to 1740). Highlights include broad electrophile scope spanning π‐activated and nonactivated reagents, stereo‐retentive allylation, simple catalyst synthesis, and efficient catalyst
Johanna Haußmann +8 more
wiley +1 more source
Dynamic Covalent Radical Recombination for the Assembly of Tuneable Responsive Porous Organic Cages
Angewandte Chemie International Edition, EarlyView.Dynamic covalent chemistry (DCC) based on reversible radical recombination enables the assembly of responsive, C─C‐linked organic cages. Substituent‐controlled aryldicyanomethyl radicals form discrete, porous architectures with tuneable topology of Tri2 and Tri4 cages, gas selectivity, chromism, and self‐healing behaviour, establishing radical‐based ...
Yannic Hartmann +6 more
wiley +1 more source
Edge functionalisation of graphene nanoribbons with a boron dipyrrin complex : a thesis presented in partial fulfilment of the requirements for the degree of Doctor of Philosophy in Nanoscience at Massey University, Manawatū, New Zealand [PDF]
, 2017 Chemical modification can be used to tune the properties of graphene and graphene nanoribbons, making them promising candidates for carbon-based electronics.
Way, Ashley Jacqulyne
core
Superconducting Phases in Lithium Decorated Graphene LiC6. [PDF]
, 2018 A study of possible superconducting phases of graphene has been constructed in detail. A realistic tight binding model, fit to ab initio calculations, accounts for the Li-decoration of graphene with broken lattice symmetry, and includes s and d symmetry ...
Gholami, Rouhollah +3 more
core +3 more sources
Machine Learning Paradigm for Advanced Battery Electrolyte Development
Carbon Energy, EarlyView.Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su +4 more
wiley +1 more source
A Failed Encounter in Mathematics and Chemistry: The Folded Models of van ‘t Hoff and Sachse [PDF]
, 2016 Three-dimensional material models of molecules were used throughout the 19th century, either functioning as a mere representation or opening new epistemic horizons. In this paper, two case studies are examined: the 1875 models of van ‘t Hoff and the 1890
Friedman, Michael
core
Understanding the mechanism stabilizing intermediate spin states in Fe(II)-Porphyrin
, 2017 Spin fluctuations in Fe(II)-porphyrins are at the heart of heme-proteins functionality. Despite significant progress in porphyrin chemistry, the mechanisms that rule spin state stabilisation remain elusive.
Alavi, Ali, Manni, Giovanni Li
core +2 more sources
Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods
Chemistry – A European Journal, EarlyView.We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic +6 more
wiley +1 more source
Photocatalytic Vanadium‐Mediated Amination of Benzene With Hydroxylamine
Chemistry – A European Journal, EarlyView.Photochemical activation of N‐phenylphenothiazine (PPT) enables a selective direct benzene amination with hydroxylamine in the presence of various vanadium catalysts under mild reaction conditions. Spectroscopic and kinetic analyses identify a key vanadium(IV)‐hydroxylamine intermediate, elucidate the crucial roles of the acidic medium, the ...
Dana Králová +6 more
wiley +1 more source