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 : 17 | Download : 5

Publication Date : 2015-02-27

Article Type : Research Paper

Abstract :Previously some new N-insert ignore into journalissuearticles values(α,β-Unsaturated acyl);sulfonamides are prepared insert ignore into journalissuearticles values(i); by the N-acylation of sulfonamides with N-insert ignore into journalissuearticles values(α,β-unsaturated acyl);benzotriazoles in the presence of potassium tert -butoxide and insert ignore into journalissuearticles values(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-insert ignore into journalissuearticles values(α,β-Unsaturated acyl);sulfonamides and reactants were calculated in Gaussian09 program using DFT method at B3LYP/6-311+ginsert ignore into journalissuearticles values(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