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).

Department of Chemical Physics and Optics Faculty of Mathematics and Physics Charles University Ke Karlovu 3 121 16 Prague 2 Czech Republic

Faculty of Chemistry and Chemical Technology University of Ljubljana Večna pot 113 1000 Ljubljana Slovenia

J Mol Model. 2018 Apr 14;24(5):110. doi: 10.1007/s00894-018-3648-1. PubMed

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