Supramolecular self-assembly of a novel 2-aminopyrazinium hydrogen tartrate single crystal through hydrogen bonds: Experimental analyses and theoretical investigations

The equimolar molecular adducts 2-aminopyrazinium hydrogen tartrate (APZHT) has been synthesized and inspected by the experimental and theoretical access. The molecular structure of APZHT was elucidated by single crystal X-ray diffraction analysis and it confirms the monoclinic crystal system with P21/n space group. To validate the observed experimental results and investigate the molecular properties of APZHT molecule, density functional theory (DFT) calculations have been carried out by Gaussian 09 program. Molecular structure optimization, vibrational frequency calculation and molecular properties such as Mulliken atomic charge distribution, frontier molecular orbital analysis and natural bond orbital analysis have been studied by DFT calculation. The natural bond orbital analysis was carried out to interpret hyper conjugative interaction and intramolecular charge transfer. The frontier molecular orbital analysis shows the pharmaceutical activity of the compound. The antibacterial activity for APZHT compound was screened against human pathogens. [Display omitted] •2-aminopyrazinium hydrogen tartrate has been synthesized and inspected by the experimental and theoretical aspects.•Intermolecular hydrogen bonds to form a 3D supramolecular sheets running along [010] direction.•Mulliken atomic charge distribution, FMO and NBO analysis have been investigate through the DFT calculation.•The antibacterial activity for APZHT compound was screened against different human pathogens.