(Pentafluoruphenyl)xenonium(II) Cyanide,Isocyanide, and Fluoride in Dichloromethane:A PCM/DFT Study

摘要

Calculations by the PCM/B3LYP/6-311G++(3d_5f_7)&Xe-3-lllG(3d_5)PCM/B3LYP/6-311G- (3d_5f_7)&Xe-3-111G(d_5) method show that,despite the higher electronegativity of the nitrogen atom,the inter- action between the CN~-anion and the (pentaphenyl)xenonium(II) cation forms a xenon-carbon bond which is stronger by 6 kcal mol~(-1) than the direct ionic bond between CN~-and Xe~+.