Hypothetical, investigational explorations on potential metal organic single crystal Bis (2, 6-diaminopyridin-1-Ium) hexaaquacobalt (II) disulfatedihydrate.

By solution growth process, metal organic single crystalline material bis(2,6-diaminopyridin-1-ium) hexaaquacobalt(II)disulfatedihydrate (ACS) was grown efficaciously. Crystal Bis(2,6-diaminopuridin-1-ium) hexaaquacobalt(II)disulfatedehydrate synthesized and theoretically studied utilizing Density Functional Theory (DFT) through B3LYP/6-31G(d,p) basis set for all scheming. Electric absorption, gaseous phase absorption and UV–vis spectroscopy are characterized for ACS. Theoretical studies show ACS has electrical belongings and reduced bandgap HOMO–LUMO energies from electrochemical and optical testing are suitable for use as donor materials. First-order NLO response, molecular electrostatic potential, global chemical reactivity descriptors, were investigated. ACS single crystal was subjected to structural, crystallinity, optical, mechanical, and Z–scan. [ABSTRACT FROM AUTHOR]