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Impact of solvent models and van der Waals corrections on DFT geometric and Fe-57 Mossbauer parameters of trans-[FeCl2(iPrOH)(4)]

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152625" target="_blank" >RIV/61989592:15310/14:33152625 - isvavai.cz</a>

  • Result on the web

    <a href="http://www.sciencedirect.com/science/article/pii/S0020169314005428" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0020169314005428</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.ica.2014.08.042" target="_blank" >10.1016/j.ica.2014.08.042</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Impact of solvent models and van der Waals corrections on DFT geometric and Fe-57 Mossbauer parameters of trans-[FeCl2(iPrOH)(4)]

  • Original language description

    Geometric parameters of an iron(II) octahedral complex trans-[FeCl2(iPrOH) (4)] (Nunes et al., 2004), showing the Cl2O4 donor set (iPrOH = propan-2-ol), were investigated by a series of quantum-chemical calculations based on density functional theory (DFT), with the aim to quantify the influence of geometry and various corrections on the accuracy of the calculated Fe-57 Mossbauer parameters, i.e. isomer shift, delta, and quadrupole splitting, Delta E-Q. The B3LYP hybrid functional was used in combination with the Polarized Continuum Model (PCM), Conduktor-like screening model (COSMO) and van der Waals (VDW) corrections, involving the Wachters original full-electron, 6-311G(d) and TZVP basis sets. On the basis of the obtained data analysis it may be concluded that the overall good agreement between the experimental and theoretical results has been found for calculations performed at the B3LYP/Wachters/6-311G(d)/COSMO + VDW level of theory, showing the mean errors 0.0164 angstrom and 0.0

  • Czech name

  • Czech description

Classification

  • Type

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

  • CEP classification

    CA - Inorganic chemistry

  • 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>S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2014

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Inorganica Chimica Acta

  • ISSN

    0020-1693

  • e-ISSN

  • Volume of the periodical

    423

  • Issue of the periodical within the volume

    Part A

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    4

  • Pages from-to

    369-372

  • UT code for WoS article

    000345115900050

  • EID of the result in the Scopus database