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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24762
|2 doi
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|a pubmed25n0896.xml
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|a (NLM)28211066
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Orenha, Renato Pereira
|e verfasserin
|4 aut
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| 245 |
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|a How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a Two treatments of relativistic effects, namely effective core potentials (ECP) and all-electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2-TZVP calculations. Specifically, the reaction energies of reduction (A-F), isomerization (G-I), and Cl- negative trans influence in relation to NH3 (J-L) are considered. The ECP and DKH2 approaches provided geometric parameters close to experimental data and the same ordering for energy changes of reactions A-L. From geometries optimized with ECP, the electronic energies are also determined by means of the same ECP and basis set combined with the computational methods: MP2, M06, BP86, and its derivatives, so as B2PLYP, LC-wPBE, and CCSD(T) (reference method). For reactions A-I, B2PLYP provides the best agreement with CCSD(T) results. Additionally, B3LYP gave the smallest error for the energies of reactions J-L. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DKH2
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|a computational thermochemistry
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|a effective core potential
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|a nitric oxide donors
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|a relativistic effects
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1 |
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|a Santiago, Régis Tadeu
|e verfasserin
|4 aut
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1 |
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|a Haiduke, Roberto Luiz Andrade
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Galembeck, Sérgio Emanuel
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 12 vom: 05. Mai, Seite 883-891
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:38
|g year:2017
|g number:12
|g day:05
|g month:05
|g pages:883-891
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|u http://dx.doi.org/10.1002/jcc.24762
|3 Volltext
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