期刊
MOLECULES
卷 27, 期 7, 页码 -出版社
MDPI
DOI: 10.3390/molecules27072207
关键词
palladium(II) beta-diketonate derivatives; crystal structure; Hirshfeld surface analysis; DFT calculations; TG study
资金
- Russian Science Foundation [21-73-10142]
- Russian Science Foundation [21-73-10142] Funding Source: Russian Science Foundation
In this study, a series of fluorinated palladium complexes with beta-diketone and beta-iminoketone ligands were synthesized and characterized. The solutions of beta-diketonates contained both cis and trans isomers, while only trans isomers were detected in the solutions of beta-iminoketonates. The effect of elongation of the fluorine chain in the ligands on the structure and stability of the complexes was investigated using experimental and theoretical methods.
To search for new suitable Pd precursors for MOCVD/ALD processes, the extended series of fluorinated palladium complexes [Pd(CH3CXCHCO(R))(2)] with beta-diketone [tfa-1,1,1-trifluoro-2,4-pentanedionato (1); pfpa-5,5,6,6,6-pentafluoro-2,4-hexanedionato (3); hfba-5,5,6,6,7,7,7-heptafluoro-2,4-heptanedionato (5)] and beta-iminoketone [i-tfa-1,1,1-trifluoro-2-imino-4-pentanonato (2); i-pfpa-5,5,6,6,6-pentafluoro-2-imino-4-hexanonato (4); i-hfba-5,5,6,6,7,7,7-heptafluoro-2-imino-4heptanonato (6)] ligands were synthesized with 70-80% yields and characterized by a set of experimental (SXRD, XRD, IR, NMR spectroscopy, TG) and theoretical (DFT, Hirshfeld surface analysis) methods. Solutions of Pd beta-diketonates contained both cis and trans isomers, while only trans isomers were detected in the solutions of Pd beta-iminoketonates. The molecules 2-6 and new polymorphs of complexes 3 and 5 were arranged preferentially in stacks, and the distance between molecules in the stack generally increased with elongation of the fluorine chain in ligands. The H . . . F contacts were the main ones involved in the formation of packages of molecules 1-2, and C . . . F, F . . . F, NH . . . F contacts appeared in the structures of complexes 4-6. The stability of complexes and their polymorphs in the crystal phases were estimated from DFT calculations. The TG data showed that the volatility differences between Pd beta-iminoketonates and Pd beta-diketonates were minimized with the elongation of the fluorine chain in the ligands.
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