Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10089866" target="_blank" >RIV/00216208:11320/11:10089866 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp104726s" target="_blank" >http://dx.doi.org/10.1021/jp104726s</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp104726s" target="_blank" >10.1021/jp104726s</a>
Alternative languages
Result language
angličtina
Original language name
Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study
Original language description
This study focuses on the first step of interaction between DNA and the paddle-wheel dirhodium complex. The ammonia molecule was used to model the oligonucleotide sequence. The reaction was considered in neutral and acidic conditions, in gas phase, and in solvent, using the COSMO model. Molecular structures of the complexes were optimized in both models at the B3PW91/6-31G(d) level. The B3LYP functional and aug-cc-pvdz basis set were employed for single-point energy determination and electron distribution analyses. It was shown that in neutral solution the replacement of axial aqua ligand is mildly exoergic. The reaction is characterized by a relatively low activation barrier (10-12 kcal/mol), and, according to Eyring transition state theory, it proceeds very quickly. The breaking of the Rh-O(ac) bond in neutral solution is mildly endoergic (less than 1 kcal/mol) with an activation barrier of about 2,1 kcal/mol. However, this process can occur much more spontaneously (Delta G of -14 kc
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
BJ - Thermodynamics
OECD FORD branch
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Result continuities
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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
ISSN
1089-5639
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
784-794
UT code for WoS article
000286797900031
EID of the result in the Scopus database
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