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Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzi...
Kaczor, Agnieszka; Almeida, Rui; Gómez-Zavaglia, Andrea; Cristiano, Maria de Lurdes S.; Fausto, RuiThe 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 predict...
Conformational Space of the Pseudosaccharin Allyl Ether 3-(Allyloxy)-1,2-benzis...
Gómez-Zavaglia, Andrea; Kaczor, Agnieszka; Almeida, Rui; Cristiano, Maria de Lurdes S.; Fausto, RuiIn this work, the conformational space of the pseudosaccharyl ether 3-(allyloxy)-1,2-benzisothiazole 1,1-dioxide (ABID) has been studied by means of infrared spectroscopy and density functional theory (DFT) calculations. Five different low energy conformers (TSk, TC, GSk, GSk‘ and GC, with relative energies of 0.00, 1.97, 2.00, 3.82 and 6.02 kJ mol-1, respectively) were found on the DFT(B3LYP)/6-311++G(3df,3pd)...
Molecular structure and infrared spectra of the monomeric 3-(methoxy)-1,2-benzi...
Kaczor, Agnieszka; Almeida, Rui; Gómez-Zavaglia, Andrea; Cristiano, Maria de Lurdes S.; Fausto, RuiThe 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 predict...
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