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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

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BJ - Thermodynamics

  • OECD FORD branch

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

  • 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