scholarly journals Solvation in Binary Mixtures of Water and Polar Aprotic Solvents:  Theoretical Calculations of the Concentrations of Solvent−Water Hydrogen-Bonded Species and Application to Thermosolvatochromism of Polarity Probes

2008 ◽  
Vol 112 (1) ◽  
pp. 187-187 ◽  
Author(s):  
Priscilla L. Silva ◽  
Erick L. Bastos ◽  
Omar A. El Seoud
Keyword(s):  
Binary Mixtures ◽  
Theoretical Calculations ◽  
Aprotic Solvents ◽  
Solvent Water ◽  
Water Hydrogen ◽  
Hydrogen Bonded

Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study

1985 ◽  
Vol 50 (11) ◽  
pp. 2493-2508 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Binary Mixtures ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ternary Mixtures ◽  
Aprotic Solvents ◽  
Quantum Chemical Method ◽  
Solvation Of Ions ◽  
Dipolar Aprotic Solvents

Solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions has been studied in binary mixtures with dimethyl sulphoxide, dimethylformamide, acetonitrile and water, and in ternary mixtures of the organic solvents with water. The CNDO/2 quantum chemical method was used to calculate the energies of solvation, molecular structures and charge distributions for the complexes acetonitrile...ion (1:1, 2:1, 4:1), dimethyl sulphoxide...ion (1:1), dimethylformamide...ion (1:1), and acetonitrile (dimethyl sulphoxide, dimethylformamide)...ion...water (1:1:1).

scholarly journals Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-N-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate

2015 ◽  
Vol 71 (5) ◽  
pp. 505-508 ◽  
Author(s):  
K. Salorinne ◽  
T. Lahtinen
Keyword(s):  
Crystal Structure ◽  
Hydroxy Group ◽  
Alkyl Chain ◽  
Ring System ◽  
Amide Bond ◽  
Structural Units ◽  
Isoxazole Ring ◽  
Solvent Water ◽  
Compound C ◽  
Water Hydrogen

The title compound, C29H42N4O5·0.5H2O, comprises four structural units. A flexible propyloxy unit in agaucheconformation, with a –C(H2)—C(H2)—C(H2)—O– torsion angle of −64.32 (18)°, connects an isoxazole ring and an approximately planar phenyloxadiazole ring system [with a maxixmum devation of 0.061 (2) Å], which are oriented almost parallel to one another with a dihedral angle of 10.75 (7)°. Furthermore, a C11-alkyl chain with a terminal hydroxy group links to the 3-position of the isoxazole ringviaan amide bond. In the crystal, a half-occupancy solvent water molecule connects to a neighbouring moleculeviaan intermolecular O—H...O(water) hydrogen bond to the C11-alkyl chain hydroxy group.

Theoretical calculations of the substituent effect on molecular properties of the RCN⋯HF hydrogen-bonded complexes with R=NH2, CH3O, CH3, OH, SH, H, Cl, F, CF3, CN and NO2

2009 ◽  
Vol 49 (2) ◽  
pp. 133-141 ◽  
Author(s):  
Tarsila G. Castro ◽  
Regiane C.M.U. Araújo ◽  
Claudia F. Braga ◽  
Liana S. Silva ◽  
Arquimedes M. Pereira ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Theoretical Calculations ◽  
Molecular Properties ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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