Nitrogen-15 chemical shift in the pyridine-methanol complex

This Letter presents density functional theory calculations of the ¹⁵N chemical shifts of pyridine in the presence of a methanol molecule. These calculations were done to study the effects of hydrogen bonding (HB) on the principal components of the aromatic nitrogen chemical shift tensors. Calculations have been done in three dimensions, i.e. varying the distance and the bond and dihedral angles between the pyridine and the methanol molecule. The results show that HB effects on the chemical shifts are significantly more sensitive to the distance between molecules than to the angles.

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Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...