Structures, electronic properties, reactivity and dynamic studies of three new polyoxometalate compounds

0499281 - FZÚ 2019 RIV GB eng J - Článek v odborném periodiku
Harchani, A. - Kučeráková, Monika - Dušek, Michal - Haddad, A.
Structures, electronic properties, reactivity and dynamic studies of three new polyoxometalate compounds.
Dalton Transactions. Roč. 47, č. 32 (2018), s. 10965-10975. ISSN 1477-9226. E-ISSN 1477-9234
Grant CEP: GA MŠMT(CZ) LO1603; GA ČR(CZ) GA18-10504S
GRANT EU: European Commission(CZ) CZ.2.16/3.1.00/24510
Institucionální podpora: RVO:68378271
Klíčová slova: polyoxametalate compound * crystal structure * x-ray diffraction * fromtier molecular orbitals
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 4.052, rok: 2018

We report a complex study on the crystal structures, electronic properties, reactivity and dynamics of three polyoxometalate compounds. These compounds were synthesized using a solution method and characterized by single-crystal X-ray diffraction. Semi-empirical calculations applied on the compounds provided information about their reactivity and electronic structures. In this context, several discussions concerning the frontier molecular orbitals, molecular electrostatic potential, thermodynamic properties and local ionization potential were mentioned. We also conducted molecular dynamics analys is in order to elucidate the dynamics of cations and anions and their energy variation.
Trvalý link: http://hdl.handle.net/11104/0291823