Density Functional Theory Demonstration of Anomeric Effect and Structure:Conformational and Configurational Analysis of N-2-(1,4-Dioxane)-N'-(4-niethylbenzenesulfonyl)-O-(4-methylphenoxy)Isourea

摘要

The conformational,configurtational behavior and the structure of N-2-(l,4-Dioxane)-N'-(4-methylbenzenesulfonyl)-O-(4-methylphenoxy) isourea 1 has been studied using DFT method.Calculations predict the imidoyl amino group of the dioxane ring prefers axial conformation and that the tosyl and tolyl groups about the C=N bond retain E configuration.The anomeric effect controls the population of dioxane ring conformers,and anomers.Intramolecular hydrogen bonds contribute to the stability of E isomers.The computational analysis of 1 complements the X-ray findings.