GIAO/DFT <sup>13</sup>C NMR Chemical Shifts of 1,3,4-Thiadiazoles

Loghmani-Khouzani, Hossein; Rauckyte, Teresa; Ośmiałowski, Borys; Gawinecki, Ryszard; Kolehmainen, Erkki

doi:10.1080/10426500701407755

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2009

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Cited by 5 publications

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“…Loghmani-Khouzani et al [22] have calculated the chemical shifts of 1,3,4-thiadiazoles by using B3LYP method with 6-311G basis set. In that work, they have also obtained the chemical shifts of smaller molecules, whose experimental chemical shifts are well assigned, and derived transferable scaling factors by using least-square method.…”

Section: Resultsmentioning

confidence: 99%

Ab initio studies of NMR chemical shifts for calix[4]arene and its derivatives

et al. 2009

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Ab initio calculations are performed for the calix[4]arene (1) and its derivatives (2 and 3), in this study. 1 H and 13 C NMR measured spectral data given in our previous work are used to elucidate the structures of the prepared calix[4]arenes (1-3). The molecular geometry and chemical shift are calculated by using ab initio calculations based on the Hartree-Fock (HF) and the density functional theory (DFT) in the ground state. The results obtained from both methods are in agreement with the experimental results. The results of molecular geometry and chemical shifts show that DFT approach is closer to the experimental data than HF method.

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Section: Resultsmentioning

confidence: 99%