Interactions of the Piano-stool [Ruthenium(II)(6-arene)(quinolone)Cl] complexes with water; DFT computational study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12110%2F16%3A43891568" target="_blank" >RIV/60076658:12110/16:43891568 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/16:10330433
Result on the web
<a href="http://dx.doi.org/10.1002/jcc.24373" target="_blank" >http://dx.doi.org/10.1002/jcc.24373</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.24373" target="_blank" >10.1002/jcc.24373</a>
Alternative languages
Result language
angličtina
Original language name
Interactions of the Piano-stool [Ruthenium(II)(6-arene)(quinolone)Cl] complexes with water; DFT computational study
Original language description
Full optimizations of stationary points along the reaction coordinate for the hydration of several quinolone Ru(II) half-sandwich complexes were performed in water environment using the B3PW91/6-31+G(d)/PCM/UAKS method. The role of diffuse functions (especially on oxygen) was found crucial for correct geometries along the reaction coordinate. Single-point (SP) calculations were performed at the B3LYP/6-311++G(2df,2pd)/DPCM/saled-UAKS level. In the first part, two possible reaction mechanisms-associative and dissociative were compared. It was found that the dissociative mechanism of the hydration process is kinetically slightly preferred. Another important conclusion concerns the reaction channels. It was found that substitution of chloride ligand (abbreviated in the text as dechlorination reaction) represents energetically and kinetically the most feasible pathway. In the second part the same hydration reaction was explored for reactivity comparison of the Ru(II)-complexes with several derivatives of nalidixic acid: cinoxacin, ofloxacin, and (thio)nalidixic acid. The hydration process is about four orders of magnitude faster in a basic solution compared to neutral/acidic environment with cinoxacin and nalidixic acid as the most reactive complexes in the former and latter environments, respectively. The explored hydration reaction is in all cases endergonic; nevertheless the endergonicity is substantially lower (by TILDE OPERATOR+D916 kcal/mol) in basic environment.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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
2016
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 Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
37
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
1766-1780
UT code for WoS article
000379161900002
EID of the result in the Scopus database
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