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1 Polish Journal of Chemistry

1 2008

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DFT Calculations of Oxygen, Nitrogen and Hydrogen NMR Parameters to Study the C-H...Surface Structure and Catalytic Properties of Cu/SiO2 Catalysts Prepared by Different MethodsO Hydrogen Bond in Crystal line Structure of 4-Methylpyridine-N-oxide

Mirzaei M., Hadipour N. L.

Polish Journal of Chemistry

2008

Vol. 82, nr 5

1091-1096

NMR parameters, quadrupole coupling constants and isotropic chemical shieldings, at the sites of oxygen, nitrogen and hydrogen nuclei were calculated at the level of density functional theory (DFT), to investigate the C-H…O hydrogen bond (HB) properties in 4-methylpyridine-N-oxide (4MPNO). The crystal line coordinates of 4MPNO were obtained from the available neutron diffractions study in the literature and five-molecule cluster consisting of the possible C-H…O HB inter acting molecules was created and considered in the calculations. The obtained results of single molecule and cluster 4MPNO reveal various C-H…O HB influences on NMR parameters. The calculations were performed by Gaussi an 98 program employing B3LYP functional and 6-311++G** and IGLO-II type basis sets.