Density-functional theory calculations were employed to investigate and identify the radicals that have been assumed to be formed upon irradiation of 2B4MA single crystals. The EPR spectra of 2B4MA were recorded
Density and/or relative density 1.127 g/cm3 Relative vapour density no data available Particle characteristics no data available SECTION 10: Stability and reactivity Reactivity no data available Chemical stability no data available Possibility of hazardous reactions ...
density1.4921 (rough estimate) refractive index1.5500 (estimate) storage temp.2-8°C solubilityChloroform (Slightly), Methanol (Slightly) formCrystals or Crystalline Powder colorOff-white to light brown Water SolubilityIt is soluble in DMSO, water (partly miscible), most organic solvents, and methano...
CASNumber:1131-62-0 Synonyms/Related: Dimethoxyacetophenone (3 4-) Properties Boiling Point:K °C °F Flammability: Explosive Limits: Lower Explosive Limit:0% Upper Explosive Limit:0% Flammable Limits: Lower Flammable Limit:0% Upper Flammable Limit:0% ...
Density: 1.107g/cm3 Vapor Pressure: 2.58E-05mmHg at 25°C Refractive Index: 1.492 Storage Temp.: N/A Solubility: N/A CAS DataBase Reference: 2',3',4',6'-TETRAMETHOXYACETOPHENONE(CAS DataBase Reference) NIST Chemistry Reference: 2',3',4',6'-TETRAMETHOXYACETOPHENONE(7508-05-6) EPA...
The density functional theory (DFT) method has been chosen for this study because it is faster and less computationally intensive, takes better account of electron correlation, and has a precise accuracy in reproducing experimental data [12]. In addition, the DFT has been proven to be a very ...
Dispersion-corrected density functional theory (DFT-D3), the quantum theory of atoms in molecules (QTAIM), the noncovalent interaction (NCI) index, the electron localization function (ELF), the localized orbital locator (LOL), and thermodynamic calculations were employed in this work. Fe(III)PPIX...
density functional theory (DFT)2-Bromo-4′-methoxyacetophenonegamma irradiationsingle crystalHalil Ugur TasdemirA. Keleşoğlu Education FacultyErcan TürkkanA. Keleşoğlu Education FacultyUlku SayinA. Keleşoğlu Education FacultyAyhan Ozmen...
To deepen the understanding of their structure-activity relationships necessary for rational drug design, their structural and spectral properties, along with thione-thiol tautomerism of MAPTSC, have been studied herein using the density functional theory (DFT). From our results, the thione tautomer ...
(ref 18). For each drug concentration, a BTK or SYK kinase activity index was determined by comparing the ratios of the kinase activity in phosphorimager units (PIU) and density of the protein bands in densitometric scanning units (DSU) to those of the baseline sample and using the formula:...