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
—