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, CF3, 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.
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)
Вхождение в базы данных
Информация о публикациях загружается с сайта службы поддержки публикационной активности СФУ. Сообщите, если заметили неточности.