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Journal of Chemical & Engineering Data, ISSN 0021-9568, 03/2014, Volume 59, Issue 3, pp. 750 - 756
In this work, isobaric vapor–liquid equilibrium (VLE) data for the three binary systems composed of diethylamine (1) + ethanol (2), ethanol (1) +... 
MIXTURES | DENSITY | ENGINEERING, CHEMICAL | PRESSURE | METHANOL | ENERGY | TOLUENE | TETRAMETHYLAMMONIUM BICARBONATE | EXPRESSION | EQUATION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 11, pp. 1219 - 1226
The “windmill” pattern cyclic halogen polymers (XBr)3 (X = Cl, Br, I) and (BrY)n (n = 3–6, Y = Cl, Br, I) have been investigated using the density functional... 
halogen bond | molecular electrostatic potentials | density difference | topology analysis of electron density | NONCOVALENT INTERACTIONS | ELECTROSTATICS | CHEMISTRY, MULTIDISCIPLINARY | HYDROGEN-BONDS | Density functionals | Anisotropy | Bonds | Analysis
Journal Article
Advanced Synthesis & Catalysis, ISSN 1615-4150, 04/2018, Volume 360, Issue 8, pp. 1665 - 1672
Efficient intermolecular dehydrogenative cross‐coupling of N‐alkyloxyamides with xanthenes is reported. The protocol is carried out in an undivided cell under... 
Electrochemical oxidative amination | Redox mediator | C−N formation | Ferrocene | OXIDATION | STYRENES | PHOSPHONATION | OXYGENATION | CHEMISTRY, ORGANIC | BOND FORMATION | C-H ACTIVATION | C-N formation | FUNCTIONALIZATION | ALKENES | AMINATION | CHEMISTRY, APPLIED | ORGANIC ELECTROSYNTHESIS | Iron compounds | Metallocenes | Catalysis | Coupling | Catalysts | Dehydrogenation
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2013, Volume 117, Issue 18, pp. 9143 - 9147
Charge transport is important both in the research and application of organic semiconductors. For hole transport materials, most works focus on the transport... 
ALUMINUM | MOBILITY | FIELD | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | LIGHT-EMITTING DEVICES | CONDUCTION | NANOSCIENCE & NANOTECHNOLOGY | CURRENTS | ELECTROLUMINESCENCE
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2014, Volume 16, Issue 31, pp. 16536 - 16546
Density functional theory has been used to study the geometries and relative stabilities of the complexes of NpO2+ with the title compounds (L), including... 
RAY-ABSORPTION SPECTROSCOPY | EXTRACTION | NEPTUNYL | URANYL | THERMODYNAMICS | MECHANISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | WATER EXCHANGE | ACTINIDE | Analogs | Anions | Solvation | Charge | Ligands | Formations | Bonding | Carboxylates
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2014, Volume 16, Issue 31, pp. 16536 - 16546
Density functional theory has been used to study the geometries and relative stabilities of the complexes of NpO2(+) with the title compounds (L), including... 
Thermodynamics | Glutarates - chemistry | Models, Chemical | Carboxylic Acids - chemistry
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 02/2017, Volume 56, Issue 3, pp. 1616 - 1625
With the aim to obtain new phosphorescent Cu­(I) compounds, several new 1,2-phenyl-bridged P∧N, P∧N∧P, and N∧P∧N chelate ligands were designed and synthesized.... 
Journal Article
Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, 12/2011, Volume 67, Issue 12, pp. o3227 - U1456
The molecule of the title compound, C24H20N2O2, lies on a twofold rotation axis that relates one 2-(N-methylformamido) naphthyl unit to the other. The... 
wR factor = 0.101 | data-to-parameter ratio = 8.5 | single-crystal X-ray study | mean σ(C-C) = 0.003 Å | T = 113 K | R factor = 0.038 | CRYSTALLOGRAPHY
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 12, pp. 2845 - 2856
The Li(H2O) n – and Cs(H2O) n – (n = 0–6) clusters were studied using anion photoelectron spectroscopy combined with ab initio calculations. It was found that... 
Cesium - chemistry | Photoelectron Spectroscopy | Quantum Theory | Lithium - chemistry | Water - chemistry
Journal Article
Nature Communications, ISSN 2041-1723, 07/2014, Volume 5, Issue 1, p. 4283
Lattice distortion due to oxygen octahedral rotations have a significant role in mediating the magnetism in oxides, and recently attracts a lot of interests in... 
Journal Article
Asian Journal of Organic Chemistry, ISSN 2193-5807, 05/2018, Volume 7, Issue 5, pp. 977 - 983
A protocol for a CoII/N,N′,N′′‐trihydroxyisocyanuric acid (THICA)‐catalyzed aerobic oxidative esterification and amidation of aldehydes has been developed.... 
amidation | oxidation | cobalt | esterification | radicals | SELECTIVE OXIDATION | ONE-POT SYNTHESIS | AMIDE SYNTHESIS | CHEMISTRY, ORGANIC | SUPPORTED GOLD | HYDROXY PHTHALIMIDE NHPI | AMBIENT CONDITIONS | AROMATIC METHYL-ESTERS | N-HYDROXYPHTHALIMIDE NHPI | N,N',N''-TRIHYDROXYISOCYANURIC ACID | METAL-FREE
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 2017, Volume 58, Issue 40, pp. 3819 - 3822
An acylative Suzuki coupling of activated amides with aryl boronic acids has been reported via palladium-catalyzed C–N bond cleavage. This protocol demonstrate... 
Diaryl ketones | High atom utilization | Acylative Suzuki coupling | N-Acylsuccinimides | Amide C–N bond cleavage | Amide C-N bond cleavage | ORGANOBORON COMPOUNDS | ACYLSACCHARINS | ACTIVATION | ROTATIONAL PATHWAY | TWISTED AMIDES | CHEMISTRY, ORGANIC | ARYLBORONIC ACIDS | CARBOXYLIC ANHYDRIDES | KETONE SYNTHESIS | ACYL CHLORIDES | ESTERS | Amides | Palladium | Ketones | Bonds
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 8/2016, Volume 18, Issue 35, pp. 24672 - 2468
For cyclopropane and its derivatives M 3 H 6 (M = C, Si, Ge, Sn, Pb), "pseudo π-hole" regions above and below the M-M-M three-membered ring have been... 
Journal Article