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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
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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
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UT code for WoS article
000429521400009
EID of the result in the Scopus database
2-s2.0-85044273748