A study of hydrogen bond of imidazole and its 4-nitro derivative by ab initio and DFT calculated NQR parameters

Nuclear quadrupole resonance (NQR) parameters of N-14, H-2 of (NH)-H-2 groups are calculated for imidazole and 4-nitroimidazole using HF and B3LYP methods. These computations are performed on the basis of X-ray and neutron diffraction structural data which are collected at 100, 103, 123 and 293 K temperatures. In order to take into account intermolecular hydrogen bonds and the van der Waals effects, two different sizes of clusters have been considered. Results of calculation have been compared with that of a single molecule in each case. Calculations illustrate that for imidazole and 4-nitroimidazole octameric and trimeric clusters, respectively, suffice to generate results which are compatible with experimental data. Our calculated NQR parameters and X-ray data show no significant structural change for 4-nitroimidazole at 293 and 100 K. (C) 2004 Elsevier B.V. All rights reserved.