A new revelation of Cd(II)-selenocyanate coordination polymer triggered by 2-aminopyridine: Synthesis, characterization, X-ray structure, integrated DFT, and biological relevance
Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Sourav Roy, Bouzid Gassoumi, Sahbi Ayachi
Abstract
In this work, we synthesize, and X-ray characterize a new Cd(II)-selenocyanate coordination polymer (CP), [Cd(L)(NCSe) 2 ] n, using the salts Cd(OAc) 2 ·4H 2 O, 2-aminopyridine (2-ampy), and KSeCN in methanol. Single-crystal diffraction study reveals that the CP attained monoclinic space group P2 1 /n and exhibits an octahedral geometry around the Cd(II) ion. Hydrogen bonds and C H⋯π supramolecular synthons stabilize the crystal networks, contributing to their biological activities. The Hirshfeld surface and 2-D fingerprint plots ensure the Se…H, H…H, H…C, and H…N contacts, accounting for the highest Se… H (14.9 %) contacts. DFT studies confirm the molecular reactivity, as well as the CP electrophilic (E + ) and nucleophilic (Nu − ) and TD-DFT properties. The density of states (DOS) successfully explores the electronic structural stability. QTAIM/NCI-RDG plots ensure the stability of CP crystal assembly related to van der Waals and hydrogen bond interactions. NLO explores the nonlinear optical properties. The antimicrobial efficacy of CP and its salts was evaluated against Gram-positive ( S. aureus, B. subtilis ) and Gram-negative ( E. coli, P. aeruginosa ) strains using MIC and zone inhibition values, where CP was found to be more potent than 2-ampy. CP exhibited moderate concentration-dependent cytotoxicity against HepG2 and H9c2 cancer cell lines. Finally, the biological potency was rationalized through molecular docking simulations. • A new X-ray characterized CP, [Cd(L)(NCSe) 2 ] n was synthesized. • A comprehensive DFT study rationalizes the CP's versatile properties. • HS reveals Se…H, H…H, H…C, and H…N interactions, accounting for the highest Se…H (14.9 %). • Molecular docking offers valuable insights into the antibacterial and cytotoxic effects. • The cytotoxic effects of HepG2 and H9c2 cancer cell lines were examined.