Successive protonation of Lindqvist hexaniobate, [Nb6O19]8−: electronic properties and structural distortions-Reference-Cited by-同舟云学术

Successive protonation of Lindqvist hexaniobate, [Nb₆O₁₉]⁸⁻: electronic properties and structural distortions

Published:2022 Issue:21 Volume:24 Page:13083-13093
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Steffler Fernando¹^ORCID,Haiduke Roberto L. A.¹^ORCID

Affiliation:

1. Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense, 400 – CP 780, 13560-970, São Carlos, SP, Brazil

Abstract

The successive protonation of hexaniobate in water was investigated theoretically, looking for the lowest energy structures in each step. Electron density analysis tools are employed to investigate the effect of protonation and electron transitions.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de São Paulo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00607C

Reference44 articles.

1. Evolution of Polyoxoniobate Cluster Anions