Browsing Chemistry by Title
Now showing items 39-58 of 234
-
Conversion of F-BODIPYs to Cl-BODIPYs: Enhancing the Reactivity of F-BODIPYs
(2013-01)A new method for the synthesis of Cl-BODIPYs from F-BODIPYs is reported, merely requiring treatment of the F-BODIPY with boron trichloride. Cl-BODIPYs are exploited as synthetic intermediates generated in situ for the ... -
Correct charge transfer in CT complexes from the Becke’05 density functional
(American Institute of Physics, 2018) -
Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
(Royal Society of Chemistry, 2019-08-31) -
Decarboxylative Arylation of Substituted Pyrroles N-protected with 2-(Trimethylsilyl) ethoxymethyl (SEM)
(Canadian Journal of Chemistry, 2018)Palladium-catalyzed decarboxylative arylation is reported using pyrroles N-protected with the 2-(trimethylsilyl) ethoxymethyl (SEM) group and featuring 2-, 3- and 4-substituents about the pyrrolic framework. In contrast ... -
Deductions about the Structure of Phase-Iii from Thermodynamic Measurements on Solid Isotopic Methanes
(1979)No abstract available. -
A Density-Functional Benchmark of Vibrational Free-Energy Corrections for Molecular Crystal Polymorphism (Preprint)
(American Institute of Physics, 2022-03-15) -
Density-functional description of alkalides: Introducing the alkalide state
(Royal Society of Chemistry, 2018) -
Density-operator theory of orbital magnetic susceptibility in periodic insulators
(2011-08)The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators ... -
Designing glass with non-dispersive stress-optic response
(Elsevier, 2016-02-01)The dispersion of the stress-optic response of a series of barium and lead phosphate glasses is measured using an ellipsometric method. It is found that the barium glasses display consistently positive dispersion with ... -
Deuteration and Tautomeric Reactivity of the 1-Methyl Functionality of Free-base Dipyrrins
(Organic and Biomolecular Chemistry, 2017)Regioselective reactivity of the 1-methyl group of free-base dipyrrins is explored, including discussion of tautomerism to provide exocyclic alkenyl reactivity. Deuterium is installed such as to generate dipyrrins substituted ... -
DFT treatment of strong correlation in 3d transition-metal diatomics
(American Institute of Physics, 2017) -
Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes
(American Chemical Society, 2021-03-05) -
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
(American Chemical Society, 2019-08-01) -
Dynamics of anions and cations in cesium hydrogensulfide (CsHS, CsDS): Neutron and x-ray diffraction, calorimetry and proton NMR investigations
(2002-09)Protonated and deuterated samples of the hydrogensulfide of cesium were studied by high-resolution neutron powder diffraction, calorimetry and proton NMR investigations in a wide temperature range. Primarily due to ... -
The effect of electronic excitation on London dispersion
(NRC Research Press, 2018) -
Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene
(American Chemical Society, 2018) -
Electrochemical Activity of Nano-NiSi2 in Li Cells
(The Electrochemical Society, 2016-09-09)Crystalline and nanocrystalline NiSi2 were studied as negative electrode materials in Li cells. Crystalline NiSi2 was found to be inactive toward lithiation/delithiation. However, it was found that NiSi2 becomes active ... -
The Electrochemical Behavior of Polyimide Binders in Li and Na Cells
(The Electrochemical Society, 2015-12-09)The electrochemistry of aromatic and aliphatic polyimide binders was characterized in composite coatings for Li-ion and Na-ion battery negative electrodes. Aromatic polyimide was found to have a large first lithiation ... -
The Electrochemical Reaction Mechanism of Tin Phosphide with Sodium
(The Electrochemical Society, 2016-04-08)The sodiation mechanism of Sn4P3 was studied by ex-situ X-ray diffraction and Mössbauer effect spectroscopy. These results show that Sn4P3 is initially amorphized during sodiation, and suggest that upon further sodiation ...