Solvent effects on13C and15N shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study

15N and 13C NMR chemical shifts for three nitroimidazoles have been calculated and compared with experimental data. The solvent effects on NMR spectra were simulated with the polarizable continuum model (PCM) and an alternative sequential molecular dynamics/quantum mechanics methodology (S-MD/QM). The sampling of the structures for the quantum mechanical calculations is made by using the interval of statistical correlation obtained from the auto-correlation function of the energy. Magnetic shielding tensors were evaluated at the GIAO-B3LYP level using basis set. It has been shown that it is essential to incorporate the dynamics and solvent effects in NMR calculations in the condensed phase.