Quantum chemical studies on crystal structure of 1, 1’ sulfonyldiimidazole

The quantum chemical studies on 1, 1’ sulfonyldiimidazole have been carried out by Gaussian 09 software to determine total energy, molecular energies and atomic charge distributions and also to calculate bond lengths, bond angles and torsional angles. The molecular structure of 1, 1′ sulfonyldiimidazole, C6H6N4O2S, crystallizes into orthorhombic system with Pbca space group with lattice parameters a = 7.285 (2), b = 11.012 (4) and c = 20.646 (3) Å. It consists of a central sulfur atom acting as a bridge between two planar imidazole rings. Significantly attractive π···π interaction along with C-H···π interaction arrange the symmetry related motifs in sinusoidal fashion along b axis. C-H···O interaction which maintains the interlayer cohesion generates C(5) graph-set motif along [010] direction contributing further to the stability of the structure. The RHF and DFT computational calculations are in good agreement with the experimental results carried out by X-Ray diffraction technique.