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

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10384689" target="_blank" >RIV/00216208:11320/18:10384689 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1007/s00894-018-3598-7" target="_blank" >https://doi.org/10.1007/s00894-018-3598-7</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1007/s00894-018-3598-7" target="_blank" >10.1007/s00894-018-3598-7</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

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

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Result continuities

  • Project

    <a href="/en/project/GA16-06240S" target="_blank" >GA16-06240S: Structure and dynamics of organometallic complexes in bio-environment.</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2018

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Molecular Modeling

  • ISSN

    1610-2940

  • e-ISSN

  • Volume of the periodical

    24

  • Issue of the periodical within the volume

    4

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    10

  • Pages from-to

  • UT code for WoS article

    000429521400009

  • EID of the result in the Scopus database

    2-s2.0-85044273748