Abstract
This study signifies the successful synthesis of single crystals of two calcium organic acid complexes: ammonium-containing calcium lactate and water-containing calcium succinate. The crystal structures, Hirshfeld surfaces, Frontier Molecular Orbitals (FMOs), Interaction Region Indicator (IRI), and thermal stability of these complexes were elucidated through comparative analyses, providing insights into their architectural nuances. X-ray diffraction disclosed that calcium lactate crystallized in the monoclinic system, assigned to the C2/c space group, whereas calcium succinate was characterized within the triclinic system, with its P1¯ space group specified. The Hirshfeld surface and 2D fingerprints show that the type of the weak interactions between the molecules of the two complexes is mainly hydrogen bonding with percentage of 99.4 % and 97.8 %, respectively. The correlation images of the interaction region indicator (IRI) clearly show the van der Waals interactions, ligand and hydrogen bonding within the molecules of the two complexes. The correlation images of the IRI clearly show the van der Waals interactions, ligand and hydrogen bonding within the molecules of the two complexes. Frontier molecular orbitals (FMOs) analysis calculated the energy gap values to be 2.7307 eV for calcium lactate and 0.3997 eV for calcium succinate, along with various chemical reactivity descriptors. TG/DTG curves compared the thermal stabilities of the complexes, with calcium lactate demonstrating superior stability.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call