Effect of Hydrogen Bond Formation on the NMR Properties of Glycine–HCN Complexes

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Abstract
The influence of the hydrogen bond formation on the nuclear magnetic resonance parameters has been investigated for the binary (1:1) and ternary (1:2) glycine–HCN complexes in the gas phase using high-level density functional theory with the B3LYP/6-31++G(2d,2p)//B3LYP/6-31++G(d,p) model of quantum chemistry. The calculated isotropic/anisotropic shielding parameters of the isolated glycine and HCN molecules are reported and compared with other theoretical results and experimental measurements. Six different conformations of hydrogen-bonded clusters have considered for both 1:1 and 1:2 glycine–HCN complexes. The isotropic and anisotropic chemical shifts for all the constituent atoms of the complexes have been calculated. The spin–spin coupling constants and the Fermi contact terms have also been analyzed in the context of hydrogen-bond formation.

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