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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. et al.

In: Journal of Molecular Structure, Vol. 1139, 05.07.2017, p. 269-274.

Research output: Contribution to journal › Article › peer-review

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, vol. 1139, pp. 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 et al. Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors. Journal of Molecular Structure. 2017 Jul 5;1139:269-274. doi: 10.1016/j.molstruc.2017.03.049

Author

Krasnov, Pavel O. ; Mikhaleva, Natalia S. ; Kuzubov, Aleksander A. et al. / Prediction of the relative probability and the kinetic parameters of bonds breakage in the molecules of palladium MOCVD precursors. In: Journal of Molecular Structure. 2017 ; Vol. 1139. pp. 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