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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Inorganica Chimica Acta

ISSN

0020-1693

e-ISSN

—

Svazek periodika

423

Číslo periodika v rámci svazku

Part A

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

369-372

Kód UT WoS článku

000345115900050

EID výsledku v databázi Scopus

—