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Title: Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide (methyl pseudosaccharyl ether)
Authors: Kaczor, Agnieszka 
Almeida, Rui 
Gómez-Zavaglia, Andrea 
Cristiano, Maria de Lurdes S. 
Fausto, Rui 
Keywords: Methyl pseudosaccharyl ether; Molecular structure; IR spectra; Matrix isolation; DFT and ab initio calculations
Issue Date: 2008
Citation: Journal of Molecular Structure. 876:1-3 (2008) 77-85
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 evaluated by comparing the obtained results with experimentally available data, namely the newly obtained IR spectra of MBID isolated in low-temperature inert matrices. For each method, different basis sets [6-31++G(d,p), 6-31++G(3df,3pd), 6-311++G(d,p), 6-311++G(2df,2pd), 6-311++G(3df,3pd), aug-cc-pVDZ and aug-cc-pVTZ] were considered. The best overall agreement has been achieved at the B3LYP/6-311++G(3df,3pd) and B3LYP/6-31++G(3df,3pd) levels of theory, showing the adequacy of the B3LYP functional to describe the investigated properties in this type of compounds and stressing the relevance of including high-order polarization functions in the basis set.
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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