Journal of Physical Chemistry, Vol.99, No.24, 9681-9686, 1995
Correlation Times and Quadrupole Coupling-Constants in Neat, Liquid Formamide
Nuclear magnetic resonance longitudinal relaxation rates of the dipolar nuclei C-13 and N-15 were measured in the liquid phase over the temperature range 261-395 K. Rotational correlation times were determined for the C-H and the N-H bonds and indicate that the motion is isotropic in the neat liquid. Longitudinal relaxation measurements for the quadrupolar nuclei O-17, N-14, and H-2 provide values of four different quadrupole coupling constants. The quadrupole coupling constants for the two amide deuterons are temperature dependent and vary from 230 to 290 kHz. The quadrupole coupling constant for oxygen ranges from 8.7 to 9.4 MHz. The quadrupole coupling constant for oxygen ranges from 8.7 to 9.4 MHz. The quadrupole coupling constants for the formyl deuteron (170 kHz) and the nitrogen-14 (2.84 MHz) are essentially temperature independent. Values for the quadrupole coupling constants provide information about the strength of the hydrogen bonds at different sites in the formamide molecule and their change with temperature.
Keywords:NUCLEAR MAGNETIC-RELAXATION;X-RAY-DIFFRACTION;MOLECULAR-STRUCTURE;INTERNAL-ROTATION;NMR RELAXATION;AMIDES;PROTON;RESONANCE;DYNAMICS;ELECTRON