Syntheses, Crystal Structures, and NBO Calculation of Two Co(II) Coordination Polymers Involving 4,4΄-bipyridine (bipy) and 1,4-bis(imidazol-1-ylmethyl)benzene
Xiumei Li, Xuan Wei, Bo Liu and Minghui Sun* Author for corresponding; e-mail address: lixm20032006@163.com
Volume: Vol.52 No.6 (November 2025)
Research Article
DOI: https://doi.org/10.12982/CMJS.2025.096
Received: 2 June 2025, Revised: 1 August 2025, Accepted: 2 September 2025, Published: 6 November 2025
Citation: Li X.M., Wei X., Liu B. and Sun M.H., Syntheses, crystal structures, and NBO calculation of two Co(II) coordination polymers involving 4,4΄-bipyridine (bipy) and 1,4-bis(imidazol-1-ylmethyl)benzene. Chiang Mai Journal of Science, 2025; 52(6): e2025096. DOI 10.12982/CMJS.2025.096.
Graphical Abstract
Abstract
Two new coordination polymers, [Co(bipy)(HBDC)2]n (terephthalic acid = H2BDC) (1) and {[Co(bix)3](ClO4·H2O)2}n (2), were prepared by mixing Co2+, 2,5-dihydroxyterephthalic acid and 4,4΄-bipyridine (bipy)/1,4-bis(imidazol-1-ylmethyl)benzene (bix) by a hydrothermal method, respectively. X-ray crystallography reveals there is a one-dimensional chain constructed by tetra-coordinated Co(II) centers, bipy and HBDC− ligands in complex 1, while a 2D network is built by bix ligands in 2. The solid-state photoluminescence properties confirmed that 1 exhibits a strong emission peak at 479 nm which may be due to ligand-to-metal charge transfer (LLCT), and there was no fluorescence in 2. Furthermore, the quantum-chemical calculations of “molecular fragments”extracted from crystal structure 1 were performed using the PBE0/LANL2DZ method at Gaussian 16.