Synthesis, crystallographic structure, theoretical calculations, spectral and thermal properties of trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate.

A new acesulfame derivative compound, trans -diaquabis(trans -4-aminoantipyrine)cobalt(II) acesulfamate that formulated as (C 30 H 38 CoN 8 O 12 S 2) was synthesized and characterized by X-ray diffraction method, FT-IR, UV–Vis techniques and Thermal analysis. The compound crystallizes in the orthorhombic space group Pbcn with parameters a = 28.0156 (10) Å, b = 9.4273 (4) Å, c = 13.7777 (5) Å, α = β = γ = 90°, Z = 4. Theoretical calculations have been carried out by using Density Functional Theory (DFT) method in the ground state. With a successful optimization, Mulliken population method, molecular electrostatic potential (MEP) and frontier molecular orbitals were calculated. In addition, the thermal behavior of the complex was investigated. Hirshfeld surface analyses (d norm surfaces and two-dimensional fingerprint plots) which reveal the nature of intermolecular interactions for the title compound were performed and discussed. The Hirshfeld surface analysis of the crystal structure specifies that the most important contributions for the crystal packing are from O⋯H/H⋯O (37.1%), H⋯H (33.5%) and C⋯H/H⋯C (16.5%) interactions. Image 1 • A new acesulfame derivative compound was characterized by FT-IR, UV and X-ray diffraction. • Chemical activity, MEP and MPA were investigated by DFT method. • The simultaneous TG-DTG and DTA curves of the complex were investigated. • The contributions for the crystal packing were determined with Hirshfeld surface. [ABSTRACT FROM AUTHOR]