Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole

TitleSynthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole
Publication TypeJournal Article
Year of Publication2025
AuthorsNuralieva, G, Alieva, M, Torambetov, B, Leslee, DBritto Chr, Senthilkumar, B, Kaur, S, Dabke, NB, Vanka, K, Ashurov, J, Kadirova, S, Gonnade, RG
JournalJournal of Molecular Structure
Volume1338
Pagination142274
Date PublishedAUG
Type of ArticleArticle
ISSN0022-2860
KeywordsDFT, Dihydropyrimidinones, Polymer complex, succinate, Thiadiazole, zinc
Abstract

A polymer complex of zinc(II) succinate with a 2-amino-1,3,4-thiadialole ligand, denoted as [Zn2L2(suc)2]n, was synthesized and characterized by NMR, ESI-MS, FTIR, and FT-Raman spectroscopy, TGA, and X-ray crystallography. The polymer complex crystallizes in the orthorhombic noncentrosymmetric Pna21 space group and features a five-coordinate zinc ion in a distorted spherical square pyramidal geometry. The Hirshfeld surface analysis was carried out to evaluate the intermolecular interactions. Additionally, computational studies were also conducted to assess the stability of the Zn polymer complex and analyze the electron density distribution of the HOMO and LUMO. The catalytic activity of our complex was tested, interestingly, that showed good results for Biginelli reactions with distinct substrate scope in good to high yield at mild reaction conditions.

DOI10.1016/j.molstruc.2025.142274
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.7

Divison category: 
Organic Chemistry
Physical and Materials Chemistry
Database: 
Web of Science (WoS)

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