Synthesis, theoretical structural explication, super cell configuration, Hardness, tribological data and void space illustration of Creatininium hydrogen maleate - CHM crystal by softwares and by experimental techniques

Abstract

Designing of new solids with desired physical and chemical properties highly depends on the understanding of intermolecular interactions and packing arrangement of atoms in the molecule. Now a days Organic complexes play a vital role in research and social applications. In this Context the title compound is synthesized from the aqueous solutions of creatinine and maleic acid taken in the proper stoichiometric ratio. Miniature sized Creatininium Hydrogen Maleate (CHM) crystals are obtained after 16 days. As synthesized compound is subjected to XRD analysis, which showed that it is crystallized in monoclinic structure with space group P21/n. Hirshfeld analysis is also carried on CHM compound to visualize and quantify various types of non-covalent interactions that stabilizes the crystalline packing. Hirshfeld surface and the associated plots are generated using crystal Explorer software. Negative value of dnorm showed that intermolecular contacts are shorter than the Vanderwall’s radii of atoms. Super cell lattice cell fabrication is performed for 3x3x3 methodology to enunciate the omnipresent way of periodic frontier states of the crystal systems by means of a larger cluster with quantum mechanical approximations by direct and with the coloured potential way.