Davood Nori-Shargh

[ 1 ] - Conformational behaviors of trans-2,3-bis(methylthio)-1,4-dioxane, -dithiane and –diselenane. A hybrid-DFT study and NBO interpretations

The conformational behaviors of 2,3-bis(methylthio)-1,4-dioxane (1), 2,3-bis(methylthio)-1,4-dithiane (2) and 2,3-bis(methylthio)-1,4-diselenane (3) have been analyzed by means ofhybrid-density functional theory (B3LYP/Def2-TZVPP) based method and NBO interpretation.B3LYP/Def2-TZVPP results showed that the axial conformations of compounds 1-3 are morestable than their equatorial conformations. ...