عنوان به زبان ديگر :
Ab initio and Semiempirical Conformational and Configurational Analysis of N-2-(1,4Dioxane)~ Nי-(4-methylbenzenesulfonyl)-O-(4-methylphenoxy)isourea
پديد آورندگان :
Dabbagh H.A نويسنده , Najafi Chermahini AR. نويسنده , Modarresi-Alam AR. نويسنده , Teimouri A نويسنده
چكيده لاتين :
The conformational, configurational behavior and the structure of N-2-(l ,4-dioxane)-Nי-(4-methylbenzenesulfonyl)-O-(4methylphenoxy)
isourea 1 has been studied using ab initio and semiempirical calculations (AM1 and PM3). The endo-anomeric
effect and hydrogen bonds control the population of dioxane ring conformers or anomers but not the configuration interconversion
of the imine of imidoyl moiety . Ab initio and AMI and PM3 calculations demonstrate that the dioxane ring adopts a chair
conformation, that the imidoyl amino group prefers an axial conformation and that the tosyl and tolyl groups about the C=N bond
retain an E configuration. The computational analysis of 1 complements the X-ray findings.
