SNIC
SUPR
SNIC SUPR
Computational Modelling of Polyoxometalates
Dnr:

SNIC 2018/5-107

Type:

SNAC Small

Principal Investigator:

Magdalena Pascual Borras

Affiliation:

UmeƄ universitet

Start Date:

2018-08-27

End Date:

2019-09-01

Primary Classification:

10404: Inorganic Chemistry

Allocation

Abstract

Polyoxometalates (POMs) Chemistry is a key area that promises development of sophisticate designer molecular-based materials and devices to be exploited in instrumentation nanoscale science and material fabrication methods. POMs are polymetallic molecular anions formed upon aggregation of octahedral MO6 blocks made of early transition metals, in their higher oxidation, and oxygen. Density functional theory methodology is able to reproduce and rationalize many physical and chemical properties of POMs such us redox potentials, reactivity of mixed-metal addenda, vibrational, electronic and NMR spectra of POMs in solution as well as absorbed on surfaces. Computational Chemistry has become an indispensable tool to understand the phenomena taking place at the nanoscale. Different reactivity of POMs anions in solution will be investigated during this project, allowing us to go a step forward in understanding POMs' behavior.