Polytypes and structural transition in calcic aluminates hydrated [Ca2Al(OH)6]+[X,2H2O]−withX= Cl, Br and I
نویسندگان
چکیده
منابع مشابه
Ab initio study of hydrated potassium halides KX(H2O)1-6 (X=F,Cl,Br,I).
The ionic dissociation of salts was examined with a theoretical study of KX (X=F,Cl,Br,I) hydrated by up to six water molecules KX(H2O)n (n=1-6). Calculations were done using the density functional theory and second order Møller-Plesset (MP2) perturbational theory. To provide more conclusive results, single point energy calculations using the coupled cluster theory with single, double, and pert...
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The isomerization reactions of HOOX --> HOXO --> HXO2 (X = Cl, Br, I) have been studied by using the density functional theory. The breakage and formation of the chemical bonds of the titled reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there is a transitional structure of a three-membered ring on each of the isomerizati...
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Six BiOX1-xYx (X, Y = F, Cl, Br, and I) solid solutions have been systematically investigated by density functional theory calculations. BiOCl1-xBrx, BiOBr1-xIx, and BiOCl1-xIx solid solutions have very small bowing parameters; as such, some of their properties increase almost linearly with increasing x. For BiOF1-xYx solid solutions, the bowing parameters are very large and it is extremely dif...
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The abrupt green-to-yellow thermochromism observed for certain A2CuCl4 compounds has long been attributed to the presence of strong N-H hydrogen bonding in the low-temperature phase that favors square-planar CuCl4(2-) (green in color) through reduction of ligand-ligand repulsion. Weakening of the hydrogen bonding at higher temperature results in the transformation to (far more common) flattened...
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Radiographic evaluation of condylar shape in Cl I and Cl III malocclusion Dr. S. Yassaei* - Dr. MH. Toode zaeim* - Dr. M. Bagheri** *- Assistant Professor of Orthodontics Dept. - Faculty of Dentistry – Shaheed Sadoughi University of Medical Sciences. **- Dentist. Background and Aim: Antero-posterior position of condyle in glenoid fossa puts a direct effect on antero-posterior and vertical posit...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2002
ISSN: 0108-7673
DOI: 10.1107/s0108767302090876