GIAO/DFT 13C NMR chemical shifts of 1, 3, 4-thiadiazoles

H Loghmani-Khouzani, T Rauckyte…

Index: Loghmani-Khouzani, Hossein; Rauckyte, Teresa; Osmialowski, Borys; Gawinecki, Ryszard; Kolehmainen, Erkki Phosphorus, Sulfur and Silicon and the Related Elements, 2007 , vol. 182, # 9 p. 2217 - 2225

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Citation Number: 4

Abstract

1 H, 13 C and 15 N NMR spectra of 2-acetylamino-1, 3, 4-thiadiazole and its 5-substituted derivatives have been measured and assigned based on reference data, as well as homo- and heteronuclear 2 D NMR experiments. In addition, the GIAO/DFT approach at the B3LYP level of theory using the 6-311G basis set was used to calculate the 13 C NMR chemical shifts. Although this method gives reliable results for 2-arylhydrazones of 1, 3- ...