Abstract
Computational calculations have been carried out at the B3-LYP/6-31++G ∗∗ and RHF/6-31++G ∗∗ levels of theory to determine the equilibrium structures of complexes formed between the tautomers 2-hydroxypyridine and 2-oxopyridine with HCl. Different types of hydrogen-bonding have been found: two closed complexes of type III (proton transfer), each containing two hydrogen bonds i.e. N–H +⋯Cl −⋯H–O and CO–H +⋯Cl −⋯H–N, two open complexes of intermediate type I→II: N⋯H⋯Cl and CO⋯H–Cl, and one open complex of type I: H–O⋯H–Cl. A comparison of the experimental and calculated IR frequencies demonstrates that the most accurate spectral parameters are predicted by the B3-LYP/6-31++G ∗∗ method, especially when this method is used with a set of different scaling factors.
Published Version
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