Molecular recognition, characterization and biological importance of tetrabutylammonium hexanitrate cerium (III) complex

The present work deals with the study of chemical synthesis of tetrabutylammonium hexanitrate Ce(III) ( TBA 3 [Ce(NO 3 ) 6 ]) derived from ammonium cerium (IV) nitrate, syn -2-pyridinealdoxime, tetrabutylammonium bromide in 6:9:4 stoichiometric ratio and a mixture of acetic acid and water (10/30, v/v) in a single pot reaction. The structure of the TBA 3 [Ce(NO 3 ) 6 ] is characterized using FTIR, UV–Visible and Single X-ray Crystallography technique. Its crystal structure and BVS calculation confirm the oxidation state of cerium ion. The complex TBA 3 [Ce(NO 3 ) 6 ] consists of central metal atom cerium (III) ion, which was bound to six nitrate moieties through the coordinate bond with an oxygen atom and the whole moiety is surrounded by three tetrabutylammonium anions and formulates a salt structure. The symmetry point group of complex TBA 3 [Ce(NO 3 ) 6 ] is P 2 1 / n (14). From optical measurement, we have calculated the band gap energy of TBA 3 [Ce(NO 3 ) 6 ] (4.3 eV), which indicates the complex has semiconductor properties. We have also reported the binding ability of TBA 3 [Ce(NO 3 ) 6 ] with CT-DNA through intercalation mode, and the binding constant ( K b ) is found to be 1.182 × 10 3 M −1 . The cytotoxicity effect and chromosomal aberration in Allium cepa L. root tip cells confirmed the complex's biological activity. Density Function Theory (DFT) is finding out the theoretical evidence of structural and electronic parameters of the complex (by using cif) such as ionization potential (I), electron affinity (A), HOMO–LUMO energy gap, hardness ( η ) and softness ( σ ). The E HOMO , E LUMO , hardness ( η ), softness ( σ ) and dipole moment ( µ) are − 3.442 eV, − 2.231 eV, 1.211 eV, 0.603 eV, 1.657 eV −1 , and 3.830 Debye. Graphical abstract