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Crystal and electronic structure of the polymeric gadolinium (III) methacrylate complex
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DOI：10.1016/j.molstruc.2026.146342.png)
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Abstract
En 中文
The polymeric gadolinium(III) methacrylate complex Gd(MA)3 has been synthesized and its structure and photophysical properties systematically investigated. Single-crystal X-ray diffraction using synchrotron radiation reveals that the compound crystallizes in the orthorhombic space group Cmc21, forming a non-centrosymmetric chiral polymeric chain in which Gd3+ ions are interconnected through methacrylate anions adopting bidentatebridging, bridging, and bidentate coordination modes - a structural motif determined here for the first time. Using density functional theory (DFT/B3LYP) together with trimeric cluster models, the vibrational spectra are interpreted in detail, and the coordination modes are correlated with experimental IR data. X-ray photoelectron spectroscopy confirms the Gd3+ oxidation state and the elemental composition. Optical absorption spectra exhibit characteristic pi-pi* ligand transitions, while photoluminescence studies reveal that emission is ligand-centered and exhibits a pronounced dependence on the excitation wavelength, indicating the presence of multiple relaxation channels. This behavior is attributed to the heavy atom effect of Gd3+, which enhances intersystem crossing and modulates the ligand-centered emission. These results establish the first complete structure-property relationship for Gd(MA)3 and provide a foundation for understanding the photophysics of lanthanidecontaining coordination polymers.
Keywords:
Gadolinium methacrylate
Luminescence
Single-crystal X-ray diffraction
Synchrotron radiation
Photoelectron spectroscopy
DFT, FTIR
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3.5W
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6.6W
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