Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

Ion solvation in mixed solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 14-21 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Mixed Solvents ◽  
Particle Energy ◽  
Basis Set ◽  
Ion Solvation ◽  
Quantum Chemical Method ◽  
Ab Initio Study ◽  
Solvation Energies

The paper is concerned with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in the mixed solvents acetonitrile···water, dimethyl sulphoxide···water, and dimethylformamide···water. The complexes acetonitrile···ion···acetonitrile are also studied. The ab initio quantum chemical method with the minimal STO-3G basis set was used to calculate the equilibrium distances, solvation energies, three-particle energy contributions, charge distributions, and overlap populations for the above systems. Optimum structures of the 1 : 1 : 1 complexes were determined on the basis of the results obtained.

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 Formation of carnosine - an ab initio study

2021 ◽  
pp. e1010
Author(s):  
Roman Boča ◽  
Beata Vranovičová
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Equilibrium Constant ◽  
Configuration Interaction ◽  
Geometry Optimization ◽  
Molecular Properties ◽  
Rotational Analysis ◽  
Ab Initio Study ◽  
Full Geometry Optimization ◽  
Beta Alanine

Formation of carnosine from histidine and b-alanine is studied by ab initio MO-LCAO-SCF method followed by the perturbative configuration interaction (MP2) in vacuo. After the full geometry optimization at the SCF level, the molecular properties were evaluated and followed by the vibrational-rotational analysis. Consequently, the energy, entropy and free energy were evaluated for the reactants and products of the reaction histidine + beta-alanine = carnosine + H2O and finally the equilibrium constant was enumerated.

An ab initio study of the planar hydrogen maleate ion with full geometry optimization

1983 ◽  
Vol 87 (11) ◽  
pp. 1839-1841 ◽  
Author(s):  
Philip George ◽  
Charles W. Bock ◽  
Mendel Trachtman
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Ab Initio Study ◽  
Full Geometry Optimization

Ab Initio Study of Solvent Effects on Rate of 1,3-Dipolar Cycloadditions of Benzonitrile Oxide and Various Dipolarophiles

2003 ◽  
Vol 2003 (2) ◽  
pp. 91-95 ◽  
Author(s):  
E. Rajaeian ◽  
M. Monajjemi ◽  
M.R. Gholami
Keyword(s):  
Hydrogen Bonding ◽  
Oxygen Atom ◽  
Water Molecule ◽  
Ab Initio ◽  
Solvent Effects ◽  
Transition States ◽  
Molecular Orbital Calculations ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Dipolar Cycloadditions

Ab initio molecular orbital calculations have been used to investigate the structures and the transition states of 1,3-dipolar cycloadditions between benzonitrile oxide with ethylene, cyclopentene, acrylonitrile and tetracyanoethylene in heptane and water: calculations reveal enhanced hydrogen bonding of a water molecule to the transition states for the cycloaddition 1,3-dipolar of reaction of benzonitrile oxide with cyclopentene, the optimal interaction energies being 0.7 kcal/mol more favourable for hydrogen bonding to the oxygen atom in the transition states than for the reactants.

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