title: Effect of hydrogen bond formation on the NMR properties of glycine-HCN complexes.
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.
authors.affiliation: Departamento de Física, Universidade Federal do Amazonas , 69077-000 Manaus, AM, Brazil.
authors.forename: Arnaldo Machado
authors.initials: AM
authors.lastname: da Silva
authors.forename: Angsula
authors.initials: A
authors.lastname: Ghosh
authors.forename: Puspitapallab
authors.initials: P
authors.lastname: Chaudhuri
mesh_terms: D005740:Gases / Q000737:chemistry; D005998:Glycine / Q000737:chemistry*; D006860:Hydrogen Bonding; D006856:Hydrogen Cyanide / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory
chemical_list: D005740:Gases; D006856:Hydrogen Cyanide; D005998:Glycine