Theoretical calculations of some new N-(α,β-Unsaturated acyl)sulfonamides and an investigation on correlations with those experimental values

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

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