- Bitlis Eren University Journal of Science and Technology
- Vol: 4 Issue: 2
- Theoretical calculations of some new N-(α,β-Unsaturated acyl)sulfonamides and an investigation on co...
Theoretical calculations of some new N-(α,β-Unsaturated acyl)sulfonamides and an investigation on correlations with those experimental values
Authors : Süreyya Musalli
Pages : 26-30
Doi:10.17678/beujst.39968
View : 10 | Download : 4
Publication Date : 2015-02-27
Article Type : Other
Abstract :Previously some new N-(α,β-Unsaturated acyl)sulfonamides are prepared (i) by the N-acylation of sulfonamides with N-(α,β-unsaturated acyl)benzotriazoles in the presence of potassium tert -butoxide and (ii) by reactions of appropriate α,β-unsaturated carboxamides with sulfonylbenzotriazoles in the presence of sodium hydride. The reaction efficiency has been changed related to route i or ii. Certain theoretical properties of N-(α,β-Unsaturated acyl)sulfonamides and reactants were calculated in Gaussian09 program using DFT method at B3LYP/6-311+g(d,p) level of theory. The theoretical data was then compared with certain experimental results.Keywords : N-(α, β-unsaturated acyl)sulfonamides, DFT, Gaussian, experimental and theoretical correlation