Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1, 2-benzisothiazole 1, 1-dioxide (methyl pseudosaccharyl ether)

…, A Gómez-Zavaglia, SC Maria de Lurdes…

Index: Kaczor, Agnieszka; Almeida, Rui; Gomez-Zavaglia, Andrea; Cristiano, Maria de Lurdes S.; Fausto, Rui Journal of Molecular Structure, 2008 , vol. 876, # 1-3 p. 77 - 85

Full Text: HTML

Citation Number: 15

Abstract

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 ...