Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) beta-diketonate complexes
Abstract
Based on experimental work, 12 half-sandwich organoruthenium(II) complexes with p-cymene and various substituted beta-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.