Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1139, Issue -, Pages 269-274Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2017.03.049
Keywords
Palladium beta-ketoiminates; DFT calculations; Thermolysis; IR spectra
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Funding
- Russian Science Foundation [N 15-13-10014]
- Russian Science Foundation [15-13-10014] Funding Source: Russian Science Foundation
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In this work, DFT calculations were carried out in order to compare the relative probability and the kinetic parameters of bonds breakage for the series of palladium beta-diketonate derivatives, namely palladium beta-ketoiminates with general formula Pd(R-2-C (NR1)CH-CO-R-3)(2), where R-1=H, CH3; R-2, R-3=CH3, CF3, C(CH3)(3), C(CH3)(2)OCH3. Apart from this, a detailed assignment of the most intense bands in the IR spectra of the investigated palladium beta-ketoiminate derivatives has been performed. As the result of performed calculations it was shown that Pd-O and Pd-N bonds have the highest probability of breakage in the case of all considered complexes, wherein the probability of breakage of Pd-O bond is more than 3 times higher than that of Pd-N bond. (C) 2017 Elsevier B.V. All rights reserved.
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