The annular tautomerism of lithium 1,2,3-triazolate

Abstract

The annular tautomerism of lithium 1,2,3-triazolate (Li-TR) is experimentally investigated in the solid state by X-ray diffraction and in methanolic solution by NMR spectroscopy. DFT-based ab initio molecular dynamics simulations are additionally carried out to characterize the solvation structure of Li-TR in methanol and to determine the free energy landscape of the two tautomers.