Results 111 to 120 of about 16,319 (283)
Boranil and Related NBO Dyes: Insights From Theory
, 2016 The simulations of excited-state properties, that is, the 0–0 energies and vibronic shapes, of a large panel of fluorophores presenting a NBO atomic sequence have been achieved with a Time-Dependent Density Functional Theory (TD-DFT) approach.
Azzam Charaf-Eddin (1652485) +3 more
core +1 more source
Chemistry – A European Journal, EarlyView.This work describes the first example of a thermally stable α‐SF5 organometallic reagent, which allows for extensive downstream functionalization by allylation and acylation reactions under copper catalysis, as well as palladium‐catalyzed Negishi‐type cross‐coupling conditions up to 96% yield. In silico analysis shines initial light on the requirements
Lujie Xu, David Rombach
wiley +1 more source
Dielectric and ferroelectric properties of intergrowth Bi₇ˍₓLaₓTi₄NbO₂₁ ceramics
, 2006 The dielectricpermittivity of Bi₇ˍₓLaₓTi₄NbO₂₁ (x=0–1.75)ceramics at ambient temperature is stable in a wide range of frequencies and can be modulated from 150 to 320 by compositional modification.
Yi, Z. G. +7 more
core +1 more source
Chemistry – A European Journal, EarlyView.The rotaxane architecture is a powerful tool to probe weak interactions. The interaction between the ring component and the axle components was estimated by quantitative conformational analysis of the rotaxanes by 1H NMR spectroscopy. Theoretical calculations revealed that C─H⋯N interactions and steric effects would be responsible for the preferred ...
Taichi Ohseki +6 more
wiley +1 more source
N NMR chemical shifts and NBO analysis
, 2008 The electronic effects of the 5- and 6-membered heterocyclic rings on the C=N-N unit of five different hydrazone derivatives of pyridine-2-, -3- and -4-carbaldehydes, pyrrole-2-carbaldehyde, furan-2- and -3-carbaldehydes and thiophene-2- and -3 ...
F. Fülöp +9 more
core +1 more source
Synthesis and Reduction of Super‐Bulky Bis(anilido)acridanide Aluminium Complexes
Chemistry – A European Journal, EarlyView.A new generation of super‐bulky bis(anilido)acridanide ligands has been developed and used in the preparation of aluminium(III) complexes. ABSTRACT Super‐bulky bis(anilido)acridanide pro‐ligands (NNNAr)H3 (NNNAr = 4,5‐bis(anilido)‐2,7,9,9‐tetramethylacridanide, anilido = NAr, Ar = DCHP, 2,6‐dicyclohexylphenyl; TCHP, 2,4,6‐tricyclohexylphenyl) have been
Matthew J. Evans +2 more
wiley +1 more source
Pressure-Induced Polymorphism and Anomalous Compressibility in Nanocrystalline Sm₃NbO₇
The high-pressure structural behavior of nanostructured defect-fluorite Sm₃NbO₇ was investigated up to 47 GPa by synchrotron X-ray diffraction combined with Rietveld refinement and equation-of-state analysis.
Aércio Filipe Franklin Figueiredo Pereira +5 more
core +1 more source
Two‐Coordinate 13‐Electron PdI Complexes Stabilized by the Bulky DIMeIHeptCl NHC Ligand
Chemistry – A European Journal, EarlyView.Bulky N‐heterocyclic carbene (NHC) ligand DiMeIHeptCl stabilizes rare two‐coordinate 13‐electron PdI species. These monomeric complexes are directly observed crystallographically and by electron paramagnetic resonance (EPR) spectroscopy, and display unusual structures and radical‐type reactivity, forming Pd0(NHC) via Pd─X bond homolysis or ...
Volodymyr Semeniuchenko +8 more
wiley +1 more source
Mechanistic Insights Into Luminol Chemiexcitation: The Role of the Amide Carbonyls
Chemistry – A European Journal, EarlyView.By means of quantum‐chemical calculations, we demonstrate that the 1,2‐dioxin ring forms following nitrogen release from parent luminol. We also identify alkoxide groups derived from the amide carbonyls of luminol as key enhancers of the chemiexcitation yield.
Juliana Cuéllar‐Zuquin +3 more
wiley +1 more source
, 2016 Poster describing efforts to integrate the Neuro Behavior Ontology and the Animal Behavior Ontology presented at SICB 2016.
openaire +1 more source