A survey of hydrogen bonding in imidazole and its 4-nitro derivative by ab initio and DFT calculations of chemical shielding

Using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods at gauge invariant atomic orbital (GIAO) condition, chemical shielding of 13C and 15N nuclei of imidazole and its 4-nitro derivative at different temperatures were calculated. Since we have used the realized structures determined by X-ray and neutron diffraction methods, accuracy of calculated results is improved. By partially optimization of structures of 4-nitroimidazole, determined by X-ray crystallography, the obtained results of these structures are also better than nonoptimized structures. Additionally, we have obtained an optimized geometry for hydrogen bond in structures mentioned above.