Experimental and DFT computational study on hexaaquamagnesium(II) acesulfamate
نویسندگان
چکیده
منابع مشابه
Experimental and DFT Computational Insight into Nitrosamine Photochemistry-Oxygen Matters.
A nitrosamine photooxidation reaction is shown to generate a peroxy intermediate by experimental physical-organic methods. The irradiation of phenyl and methyl-substituted nitrosamines in the presence of isotopically labeled 18-oxygen revealed that an O atom was trapped from a peroxy intermediate to trimethylphosphite or triphenylphosphine, or by nitrosamine itself, forming two moles of nitrami...
متن کاملA novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study.
The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate)3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory. Analysis of the DRC trajectory provides a detailed molecular insight into the catalytic effect observed in the acidic reaction environment, compared to the neutral one. The presence of an additional ...
متن کاملExperimental and Computational Study on Hydrodynamic of a Downscaled Mini Vessel USP Dissolution Test Apparatus II
Although not listed on the United States Pharmacopeia (USP), like standard USP 2, small volume USP 2 dissolution apparatus has gained a great deal of attention, especially for cases where small amount of drug product is available for testing in research and design step or evaluations are to be made on a tablet containing trace amounts of the active pharmaceutical ingredient. In this work, first...
متن کاملSubstituted diphenyl butadiynes: a computational study of geometries and electronic transitions using DFT/TD-DFT.
This work is aimed at theoretical understanding of electronic absorption and emission energies of a series of substituted diphenyl butadiynes through an assessment of several TDDFT functionals and a detailed study of solvent effects on their ground and excited state structures and properties. Out of a series of functionals examined, the coulomb attenuated DFT functional CAM-B3LYP is found to be...
متن کاملThe solvatochromic, spectral, and geometrical properties of nifenazone: a DFT/TD-DFT and experimental study.
The solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlat...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311082675