The N,N^'-Bis(salicylidene)-2-hydroxy-phenylmethanediamine (BSHPMD) was synthesized and characterized by IR, UV-Vis and ¹H NMR spectroscopic techniques. The single crystal X-ray diffraction studies reveal that the compound had a monoclinic crystal system with C2/c space group. The cation recognizing profile of the receptor BSHPMD was explored by UV-Vis and fluorescence spectroscopic methods. The receptor was found to recognize selectively Al³⁺ and Zn²⁺ ions over a panel of other metal ions such as Na⁺ , Mg²⁺ , Ca²⁺ , Mn²⁺ , Co²⁺ , Ni²⁺ , Cu²⁺ , Sr²⁺ , Cd²⁺ , Ba²⁺ , Hg²⁺ and Pb²⁺ . The Job’s plot analysis reveals that BSHPMD binds with Al³⁺ and Zn²⁺ in 1:1 stoichiometry ratio. The binding constants of the receptor for Al³⁺ and Zn²⁺ were 2.13 × 10³ and 16.23 × 10³ M^-1 , respectively. The detection limit for Al³⁺ and Zn²⁺ is 10.04 × 10^-8 and 4.98 × 10^-8 M, respectively. The NMR titration and IR titration studies reveal the sensing mechanism of BSHPMD. The multi-ion detection of BSHPMD is used to construct NAND and OR molecularlogic gates. Hirshfeld surface analysis based on DFT method with 3-21G as basis set is used to calculate various intermolecular interactions. Fingerprint plots are made to find out the percentage of different types of interactions.