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A hydrazone-based N′1,N′3-bis((E)-4-(diethylamino)-2–hydroxybenzylidene)isophthalohydrazide (NDHIPH), has been synthesized, characterized, and assessed for its highly selective and sensitive (limit of detection, 2.53 nM) response toward Al(III) via fluorescence enhancement in 95% aqueous medium. All experimental results of analytical studies are in good consonance with the theoretical studies performed. Further, this NDHIPH-Al(III) ensemble is used for selective and sensitive (12.15 nM) detection of explosive picric acid (PA) via fluorescence quenching. This reversible behavior of NDHIPH toward Al(III) and PA is used for the creation of a molecular logic gate.

Single crystal diffraction studies reveal the formation of the following 10 new complexes of lighter Ln(iii) ions with general formulas {[Ln(μ2-L1)3·(H2O)2]·H2O}n (Ln = Nd (1) and Eu (2)), [Nd(μ2-L2)2·(CH3COO)·(H2O)2]n (3), [Ln2(μ2-L2)5·(L2)·(H2O)4]n (Ln = Sm (4), Ce (5), and Pr (6)), [La2(μ2-L2)6·(H2O)3·(DMF)]n (7) (DMF = dimethylformamide), [Ln(μ2-L2)2·(L2)·(H2O)3]2 (Ln = Eu (8) and Gd (9)) and [Gd(L2)·(CH3COO)2·(H2O)2]2 (10), where L1 and L2 are anions of 3,5- and 2,4-dinitrobenzoic acid, respectively. Complexes 1-7 are 1D coordination polymers, while 8-10 are dinuclear complexes. The luminescence properties of Nd(iii) and Eu(iii) analogues displayed metal-centred emission with L1 exhibiting weak but more efficient sensitization than L2. A study of the magnetic properties of the compounds clearly demonstrated the field-induced single ion magnet behaviour of the Nd(iii) compounds 1 and 3. Their behaviour has been compared to previously reported analogous Nd(iii) complexes and the role of the lattice solvent and polymorphism on the magnetic behaviour has been evaluated.

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In this study, a series of four 4H-pyrans were synthesized by multicomponent reaction, crystallized, and single-crystal X-ray diffraction was used to obtain their molecular geometries. The supramolecular assembly of the molecules through noncovalent interactions was then studied and demonstrated. The weak intermolecular interactions in the molecular packing of compounds were further validated through Hirshfeld surface analysis. The synthesized compounds' biological activity was predicted in Pass prediction. A molecular docking study was employed to validate its activity by analyzing its binding affinity and mode in the binding pocket of the beta-adrenoreceptors (β 1 -AR and β 2 -AR). Results showed that ethyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate have good antiischemic activity and binding affinity to both the adrenoreceptors. This study further demonstrated the importance of non-covalent intermolecular interactions of 4H-pyrans in the formation of supramolecular self-assembly and contributions of weak interactions in binding affinity towards the target receptor. The studied compounds displayed distinctive intermolecular interactions of NÀ H…N, NÀ H…O hydrogen-bonding patterns and CÀ H…π and π…π close contact interactions.

This work deals with the drug design, synthesis, crystallization, and the interpretation of 4,6-dimethyl-2-(3-(p-tolyloxy)propoxy)nicotinonitrile fleximer (1). The structural analysis of compound (1) is performed through single-crystal X-ray diffraction and Hirshfeld surface analysis. This fleximer in silico binding affinity is studied to analyze the role of flexibility in noncovalent binding affinity toward the COX-2 and mGluR2 receptor. Both pyridine ring and phenyl rings are linked with propylene linker. 4,6-Dimethyl-2-(3-(p-tolyloxy)propoxy)nicotinonitrile has Z = 4 in the crystal packing and is stabilized by intermolecular noncovalent interactions like C─H•

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