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Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors. / Krasnov, Pavel O.; Mikhaleva, Natalia S.; Kuzubov, Aleksander A. и др.

в: Journal of Molecular Structure, Том 1139, 05.07.2017, стр. 269-274.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Krasnov, PO, Mikhaleva, NS, Kuzubov, AA, Nikolaeva, NS, Zharkova, GI, Sheludyakova, LA, Morozova, NB & Basova, TV 2017, 'Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors', Journal of Molecular Structure, Том. 1139, стр. 269-274. https://doi.org/10.1016/j.molstruc.2017.03.049

APA

Krasnov, P. O., Mikhaleva, N. S., Kuzubov, A. A., Nikolaeva, N. S., Zharkova, G. I., Sheludyakova, L. A., Morozova, N. B., & Basova, T. V. (2017). Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors. Journal of Molecular Structure, 1139, 269-274. https://doi.org/10.1016/j.molstruc.2017.03.049

Vancouver

Krasnov PO, Mikhaleva NS, Kuzubov AA, Nikolaeva NS, Zharkova GI, Sheludyakova LA и др. Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors. Journal of Molecular Structure. 2017 июль 5;1139:269-274. doi: 10.1016/j.molstruc.2017.03.049

Author

Krasnov, Pavel O. ; Mikhaleva, Natalia S. ; Kuzubov, Aleksander A. и др. / Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors. в: Journal of Molecular Structure. 2017 ; Том 1139. стр. 269-274.

BibTeX

@article{3a62184c07bf4ddfb057a49f6f5c314e,
title = "Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors",
abstract = "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 β-diketonate derivatives, namely palladium β-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 β-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.",
keywords = "DFT calculations, IR spectra, Palladium β-ketoiminates, Thermolysis, RAMAN-SPECTRA, CHEMICAL-VAPOR-DEPOSITION, Palladium beta-ketoiminates, NI(II) COMPLEXES, METAL-CHELATE COMPOUNDS, INFRARED-SPECTRA, ATOMS LI, PLATINUM-GROUP METALS, THIN-FILM GROWTH, GAUSSIAN-BASIS SETS, VALENCE",
author = "Krasnov, {Pavel O.} and Mikhaleva, {Natalia S.} and Kuzubov, {Aleksander A.} and Nikolaeva, {Natalia S.} and Zharkova, {Galina I.} and Sheludyakova, {Lilia A.} and Morozova, {Natalya B.} and Basova, {Tamara V.}",
year = "2017",
month = jul,
day = "5",
doi = "10.1016/j.molstruc.2017.03.049",
language = "English",
volume = "1139",
pages = "269--274",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors

AU - Krasnov, Pavel O.

AU - Mikhaleva, Natalia S.

AU - Kuzubov, Aleksander A.

AU - Nikolaeva, Natalia S.

AU - Zharkova, Galina I.

AU - Sheludyakova, Lilia A.

AU - Morozova, Natalya B.

AU - Basova, Tamara V.

PY - 2017/7/5

Y1 - 2017/7/5

N2 - 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 β-diketonate derivatives, namely palladium β-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 β-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.

AB - 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 β-diketonate derivatives, namely palladium β-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 β-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.

KW - DFT calculations

KW - IR spectra

KW - Palladium β-ketoiminates

KW - Thermolysis

KW - RAMAN-SPECTRA

KW - CHEMICAL-VAPOR-DEPOSITION

KW - Palladium beta-ketoiminates

KW - NI(II) COMPLEXES

KW - METAL-CHELATE COMPOUNDS

KW - INFRARED-SPECTRA

KW - ATOMS LI

KW - PLATINUM-GROUP METALS

KW - THIN-FILM GROWTH

KW - GAUSSIAN-BASIS SETS

KW - VALENCE

UR - http://www.scopus.com/inward/record.url?scp=85015447702&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2017.03.049

DO - 10.1016/j.molstruc.2017.03.049

M3 - Article

AN - SCOPUS:85015447702

VL - 1139

SP - 269

EP - 274

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

ER -

ID: 9977137