scholarly journals Ab initio study of 3-furyl fulgide I. Molecular structures and relative stabilities of three isomers

2001 ◽  
Vol 1 (1) ◽  
pp. 183-190 ◽  
Author(s):  
Y. Yoshioka ◽  
M. Irie
Keyword(s):  
Ab Initio ◽  
Molecular Structures ◽  
Ab Initio Study ◽  
Relative Stabilities

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.

Structures and Relative Stabilities of Benzenoid and ortho-Quinonoid Molecules Containing the Divalent Groups --CH2--, --NH-- and --O--. An Ab Initio Study.

1988 ◽  
Vol 42a ◽  
pp. 428-433 ◽  
Author(s):  
Anne Skancke ◽  
P. N. Skancke ◽  
Gustavo Portalone ◽  
György Schultz ◽  
Diane Shaieb ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Relative Stabilities
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