Research output: Contribution to journal › Article › peer-review
Estimating Strength of Cu–O Bonds in Cu(II) β-Diketonates from Electron Density Topology. / Afaunov, R. E.; Mirzaeva, I. V.; Kozlova, S. G.
In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, 02.07.2025.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Estimating Strength of Cu–O Bonds in Cu(II) β-Diketonates from Electron Density Topology
AU - Afaunov, R. E.
AU - Mirzaeva, I. V.
AU - Kozlova, S. G.
N1 - The work was supported by the Ministry of Science and Higher Education of the Russian Federation, project no. 125021302132-4.
PY - 2025/7/2
Y1 - 2025/7/2
N2 - Abstract: Copper(II) β-diketonates are popular MOCVD precursors for production of copper and copper-containing coatings. For further development and targeted design of new precursors of this type it would be very useful to have a tool for fast indirect estimation of the energy of Cu–O bonds. In this work, we have searched for correlations between the energy of Cu–O bonds in Cu(II) β-diketonates and their topological characteristics. Several equations have been proposed.
AB - Abstract: Copper(II) β-diketonates are popular MOCVD precursors for production of copper and copper-containing coatings. For further development and targeted design of new precursors of this type it would be very useful to have a tool for fast indirect estimation of the energy of Cu–O bonds. In this work, we have searched for correlations between the energy of Cu–O bonds in Cu(II) β-diketonates and their topological characteristics. Several equations have been proposed.
KW - Cu(II) β -diketonates
KW - DFT
KW - QTAIM
KW - bond energy
KW - bond iconicity
UR - https://www.mendeley.com/catalogue/c1d505bd-618f-32fc-b2b2-61bdba00c7c2/
UR - https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105009536742&origin=inward
U2 - 10.1134/S1070328425600226
DO - 10.1134/S1070328425600226
M3 - Article
JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
SN - 1070-3284
ER -
ID: 68303360