A Kirkwood-Buff derived force field for alkaline earth halide salts
نویسندگان
چکیده
منابع مشابه
Kirkwood–Buff derived force field for mixtures of acetone and water
A united atom nonpolarizable force field for the simulation of mixtures of acetone and water is described. The force field is designed to reproduce the thermodynamics and aggregation behavior of acetone–water mixtures over the full composition range at 300 K and 1 atm using the enhanced simple point charge water model. The Kirkwood–Buff theory of solutions is used to relate molecular distributi...
متن کاملElectronic spectroscopy of the alkaline-earth halide cluster Ca2Cl3
A visible spectrum of the cluster Ca2Cl3 was observed from 651 to 630 nm by 1118 resonant multiphoton ionization spectroscopy. Spectra were obtained for each of the four isotopomers: Ca2 Cl3, Ca2 Cl2 Cl, Ca2 Cl Cl2, and Ca2 Cl3. The spectra were composed of a strong origin band at 15 350.8 cm and several very weak vibronic bands. All of the bands were sharp with partially resolved rotational ba...
متن کاملIsolation and Structural Characterization of Alkali and Alkaline Earth Metal Salts with Synthetic Non Cyclic Ionophores
In the present study, an investigation on the complex formation between mono- and divalent metal ions (Na+, K+, Li+ and Mg2+) in the form of salt with different podands using various solvents has been carried out. Isolated complexes were characterized by different spectroscopic techniques viz. IR, NMR and elemental analysis. On the basis of ...
متن کاملSulfoxide-mediated Umpolung of alkali halide salts.
A new protocol for the direct two-electron oxidative Umpolung of alkali halide salts is reported. This procedure, relying on the use of a commercially available sulfoxide as the oxidant, allows the electrophilic halogenation of carbonyl compounds as well as halolactonisation reactions to proceed from the corresponding sodium salts, at room temperature and under mild conditions.
متن کاملAlkali and alkaline earth metal salts of tetrazolone: structurally interesting and excellently thermostable.
Tetrazolone (5-oxotetrazole) was synthesized by a moderate strategy through three steps (addition, cyclization and catalytic hydrogenation) avoiding the unstable intermediate diazonium, as reported during the previous preparation. Alkali and alkaline earth metal salts with lithium (1), sodium (2), potassium (3), rubidium (4) caesium (5), magnesium (6), calcium (7), strontium (8) and barium (9) ...
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: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5019454