The computational description of saccharin (1, 2-benzisothiazol-3 (2H)-one-1, 1-dioxide) and its derivatives is difficult due to the presence of hypervalent SO bonds in their structures. Therefore, in this investigation, the HF, DFT/B3LYP and MP2 methods were used to predict the geometry and the infrared spectrum of the saccharyl derivative 3-(methoxy)-1, 2- benzisothiazole 1, 1-dioxide (MBID). Their relative predictive capabilities were then ...
