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Title Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility Author info V. Pershina, M. Iliaš Author Pershina Valeria (1%)
Co-authors Iliaš Miroslav 1975- (99%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 149, no. 20 (2018), pp. 1-13. - New York : American Institute of Physics, 2018 Keywords karbonylové zlúčeniny volatilita štruktúry chémia - chemistry Language English Country United States of America systematics 54 Annotation Calculations of molecular properties of M(CO)5 and MH(CO)5, where M = Tc, Re, and Bh, and of the products of their decomposition, M(CO)4 and MH(CO)4, were performed using density functional theory and coupled-cluster methods implemented in the relativistic program suits such as ADF, DIRAC, and ReSpect URL Link na plný text Public work category ADC No. of Archival Copy 43873 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title Penta- and tetracarbonyls of Ru, Os, and Hs: electronic structure, bonding, and volatility Author info V. Pershina, M. Iliaš Author Pershina Valeria (50%)
Co-authors Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 146, no. 18 (2017), art. no. 184306. - New York : American Institute of Physics, 2017 Keywords karbonylové zlúčeniny tetrakarbonyly - tetracarbonyls pentakarbonyly - pentacarbonyls Language English Country United States of America systematics 544 Annotation Calculations of the electronic structures and properties of M(CO)(5) and M(CO)(4), where M = Ru, Os, and Hs, have been performed using a variety of relativistic methods such as density functional theory and Dirac-Coulomb correlated ones implemented in program packages such as ADF, DIRAC, and ReSpect. The obtained results show that trends in spectroscopic properties of the M(CO)(5) species in group 8 follow the same pattern as that of other compounds of group 4 through group 8 elements. The calculated first M-CO bond dissociation energy (FBDE) of Hs(CO)(5) turned out to be significantly weaker than that of Os(CO)(5). This was obtained both at the scalar relativistic and spin-orbit levels of theory. The reason for that is the relativistic destabilization and the expansion of the 6d AOs, responsible for weaker sigma-forth and pi-back donations in the Hs compound. Thus, the FBDEs of M(CO)(5) have a Lambda-shape behavior in the row Ru-Os-Hs. The non-relativistic FBDEs steadily increase in this row. Using the results of the molecular calculations and a molecule-slab dispersion interaction model, the volatility of the group-8 carbonyls was estimated as adsorption enthalpies, Delta H-ads, on surfaces of quartz and Teflon used in gas-phase chromatography experiments. It was found that Hs(CO)(5) should be almost as volatile as the homologs; however, its interaction strength with these surfaces should be somewhat larger than that of both Ru(CO)(5) and Os(CO)(5), while the M(CO)(4) (M = Ru, Os, and Hs) molecules should be non-volatile. It will, therefore, be difficult to distinguish between group-8 M(CO)(5) species by measurements of their volatility as Delta H-ads on inert surfaces with error bars of similar to 4 kJ/mol. Published by AIP Publishing. Public work category ADC No. of Archival Copy 39962 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Kinetika a mechanizmus redoxných reakcií talitných iónov s karbonylovými zlúčeninami Author info Ľudovít Treindl, Milan Melicherčík Author Treindl Ľudovít
Co-authors Melicherčík Milan 1948-2015 UMBFP08 - Katedra chémie
Source document Chemické listy. Roč. 74 (1980), s. 1140-1158. - Praha : Česká společnost chemická, 1980 Keywords chemická kinetika redoxné reakcie karbonylové zlúčeniny Language Slovak Country -CS systematics 54 Public work category ADD No. of Archival Copy 11149 Repercussion category GUŇKIN, I. F. - IDELEVIČ, A. I. - RACHLEVSKAJA, M. N. Izučenie simmetrizacii bistriftoracetatov ariltallija (III) v acetone. In Žurnal obščej chimii. 1987, roč. 57, č. 8, s. 1789-1793.
PECHÁL, M. - HOLOTÍK, Š. - STRAŠÁK, M., - HRUŠOVSKÝ, M. Kinetics and salt effects in the oxidation of pentatnoes by thallium (III) salts in aqueous medium. In Chemické zvesti. ISSN 0366-6352, 1983, roč. 37, č. 2, s. 159-167.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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