DFT study of α-Keggin, lacunary Keggin, and ironII–VI substituted Keggin polyoxometalates: the effect of oxidation state and axial ligand on geometry, electronic structures and oxygen transfer-Reference-Cited by-同舟云学术

DFT study of α-Keggin, lacunary Keggin, and ironII–VI substituted Keggin polyoxometalates: the effect of oxidation state and axial ligand on geometry, electronic structures and oxygen transfer

Published:2020 Issue:56 Volume:10 Page:33718-33730
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Mir Soheila¹²³⁴,Yadollahi Bahram¹²³⁴^ORCID,Omidyan Reza¹²³⁴,Azimi Gholamhasan¹²³⁴

Affiliation:

1. Department of Chemistry

2. University of Isfahan

3. Isfahan 81746-73441

4. Iran

Abstract

Herein, the geometry, electronic structure, Fe–ligand bonding nature and simulated IR spectrum of α-Keggin, lacunary Keggin and iron(ii–vi)-substituted Keggin type polyoxometalates have been studied using the DFT/OPTX-PBE method and NBO analysis.

Funder

University of Isfahan

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/RA/D0RA05189F

Reference93 articles.

1. Main-Group Element, Organic, and Organometallic Derivatives of Polyoxometalates

2. Polyoxometalates in Medicine

3. Recent Advances in Polyoxometalate-Catalyzed Reactions