Study of hydrogen bonds in 1-methyluracil by DFT calculations of oxygen, nitrogen, and hydrogen quadrupole coupling constants and isotropic chemical shifts

Hydrogen bonds (HB) properties were studied in 1-methyluracil (1MU) by DFT calculations of solid-state NMR parameters including quadrupole coupling constants and isotropic chemical shifts at oxygen, nitrogen, and hydrogen nuclei. To perform the calculations, the neutron diffraction crystalline structures of 1MU at 15 and 123 K were obtained from literature and heptameric clusters including the most HB interacting molecules with the target one were created and considered. The calculated results reveal different contributions of various nuclei to HB in the cluster where O4 and N3 have the major contributions.