Theoretical study addressing the effects of tautomerism and explicit/implicit water molecules on NQR and NMR parameters of tetrazole-5-thione
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DFT/B3LYP calculations were employed to study the effects of tautomerism and explicit/implicit water molecules on Nuclear Quadrupole Resonance (NQR) and Nuclear Magnetic Resonance (NMR) tensors of nitrogen nuclei in tetrazole-5-thione structure. The obtained r... ...
