Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10128547" target="_blank" >RIV/00216208:11320/12:10128547 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2012.07.080" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2012.07.080</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2012.07.080" target="_blank" >10.1016/j.cplett.2012.07.080</a>

Result language
angličtina
Original language name
Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles
Original language description
Substitution reactions for the complex [Au(dien)Cl](2+) (dien = 3-azapentane-1,5-diamine) have been explored. Second-order rate constants, k(2), were predicted for chloride exchange and ring-opening processes using water and the stronger nucleophiles N-3(-) and SCN-. Under neutral and basic conditions, the deprotonated form of the complex [Au(dien-H)Cl](+) dominates and reacts promptly with all nucleophiles. The predicted reactivity order is SCN- (k(2) = 5.5 x 10(3) M-1 s(-1)) > N-3 (k(2) = 10.1 x 101 M-1 s(-1)) > H2O (k(2) = 0.4 M-1 s(-1)), in line with the experiment SCN (k(2) = 1.3 x 10(3) M-1 s(-1)) > N-3 (k(2) = 8.0 x 10(1) M-1 s(-1)) > H2O (k(2) = 0.6 M-1 s(-1)). Ring-opening is thermodynamically unfavourable but presents fast kinetics for stronger nucleophiles.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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