Potassium complex containing 2,4-dimercaptopyrimidine as ligand: synthesis, x-ray structure and DFT calculations (B3LYP/LanL2DZ)

Wesley Vieira Ferreira,Leandro de Oliveira Amaral,Adailton J. Bortoluzzi,Boaz Galdino de Oliveira, Viner Sousa Lima, Mauro Alves Bueno,Sergio Macedo Soares

Journal of Molecular Structure（2024）

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摘要

•The reaction of 2,4-dimercaptopyrimidine with potassium borohydride led to the formation of a new polymeric K-complex.•The obtained adduct was characterized by infrared spectroscopy (FT-IR), UV–Vis and single crystal X-ray diffraction.•The K complex presented higher formation energy (570 Hartree) than the scorpionate.

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关键词

2,4-mercaptopyrimidine,Potassium complex,X ray,DFT

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