Title of article :
A theoretical study on the basicity of carbonyl compounds in CCl4
Author/Authors :
Nelson Carrasco، نويسنده , , Fernando Gonz?lez-Nilo، نويسنده , , Marcos Caroli Rezende، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2002
Abstract :
The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation ΔE and the charge variation on the oxygen atom ΔqO, calculated with a hybrid DFT method (B3LYP/6-31G(d)).
Keywords :
DFT calculations , Carbonyl compounds , Basicity
Journal title :
Tetrahedron
Journal title :
Tetrahedron
