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Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors

Описание

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1016/j.molstruc.2017.03.049

Ключевые слова: DFT calculations, IR spectra, Palladium ?-ketoiminates, Thermolysis, Density functional theory, Kinetic parameters, Probability, Bonds breakages, DFT calculation, General formulas, Intense bands, IR spectrum, MOCVD precursors, Relative probability, Palladium compounds

Аннотация: 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 ?-diketonate derivatives, namely palladium ?-ketoiminates with general formula Pd(R2[sbnd]C(NR1)[sbnd]CH[sbnd]CO[sbnd]R3)2, where R1[dbnd6]H, CH3; R2, R3[dbnd6]CH3, CFПоказать полностью3, C(CH3)3, C(CH3)2OCH3. Apart from this, a detailed assignment of the most intense bands in the IR spectra of the investigated palladium ?-ketoiminate derivatives has been performed. As the result of performed calculations it was shown that Pd[sbnd]O and Pd[sbnd]N bonds have the highest probability of breakage in the case of all considered complexes, wherein the probability of breakage of Pd[sbnd]O bond is more than 3 times higher than that of Pd[sbnd]N bond. © 2017 Elsevier B.V.

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Издание

Журнал: Journal of Molecular Structure

Выпуск журнала: Vol. 1139

Номера страниц: 269-274

Персоны

  • Krasnov P.O. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation)
  • Mikhaleva N.S. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation)
  • Kuzubov A.A. (Siberian Federal University, Krasnoyarsk, Russian Federation)
  • Nikolaeva N.S. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation)
  • Zharkova G.I. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation)
  • Sheludyakova L.A. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation)
  • Morozova N.B. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation)
  • Basova T.V. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation, Novosibirsk State University, Novosibirsk, Russian Federation)

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