Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes

  • Zuzana Sochorová Vokáčová
  • Iztok Turel
  • Jaroslav V. BurdaEmail author
Original Paper
Part of the following topical collections:
  1. P. Politzer 80th Birthday Festschrift


Based on experimental work, 12 half-sandwich organoruthenium(II) complexes with p-cymene and various substituted β-diketonates (acac) modified by several functional groups were explored. These complexes were optimized at the B3PW91/6–31 + G(d)/PCM/UFF computational level with the Ru atom described by Stuttgart pseudopotentials. The electron density analysis was performed using the B3LYP/ 6–311++G(2df,2pd)/DPCM/scaled-UAKS model. Electrostatic and averaged local ionization potential were explored and extremes on 0.001 e/a.u.3 isodensity surfaces discussed. Natural population analysis partial charges and electron densities in bond critical point of the key Ru(II) coordination bonds were determined. There was a clear correlation between the results obtained and experimentally known anticancer descriptors.

Graphical abstract

Top Average local ionization potential (ALIP) of half-sandwich organoruthenium(II) β-diketonate complex, bottom IC 50 of b-series for ovarian cancer and Ru–P distances (in Å).


Anticancer Ru(II) complexes DFT calculations Half-sandwich complexes 



We are grateful for financial support from the Czech Science Foundation (grant no. 16-06240S) and from the Slovenian Research Agency (program grant P1-0175. Calculations were carried out at Faculty Mathematics and Physics, KK2 cluster administered by Štěpán Balcar. The authors also appreciate generous access to computing facilities within the National Grid Infrastructure MetaCentrum, provided under the program ‘Projects of Large Infrastructure for Research, Development, and Innovations’ (LM2010005).

Supplementary material

894_2018_3598_MOESM1_ESM.docx (3.2 mb)
ESM 1 (DOCX 3288 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Chemical Physics and Optics, Faculty of Mathematics and PhysicsCharles UniversityPrague 2Czech Republic
  2. 2.Faculty of Chemistry and Chemical TechnologyUniversity of LjubljanaLjubljanaSlovenia

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