Journal of Physical Chemistry A, Vol.104, No.7, 1466-1473, 2000
A study of the nitrogen NMR spectra of azoles and their solvent dependence
Ab initio calculated values of the nuclear magnetic shielding constants and nuclear quadrupole coupling constants of nitrogen atoms in azoles are compared with experimental data. The calculations are performed within the multiconfigurational SCF response approach. The solvent dependence of the molecular properties is accounted for, and it is described using solvent response theory. The experimental data for N-14 resonance half-height width are reported for a number of different solvents. For both NMR parameters studied, we find a fair agreement of the measured and calculated values. The analysis of the solvent dependence of the shielding constants and quadrupole coupling constants for all the nitrogen atoms shows that the main experimental trends are well reproduced in the calculations.
Keywords:NUCLEAR SHIELDING CONSTANTS;LONDON ATOMIC ORBITALS;MAGNETIC-PROPERTIES;SOLVATED MOLECULES;RESPONSE METHOD;AB-INITIO;SYSTEMS;HYPERPOLARIZABILITIES;POLARITY;WATER