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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F18%3A00499281" target="_blank" >RIV/68378271:_____/18:00499281 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c8dt02205d" target="_blank" >http://dx.doi.org/10.1039/c8dt02205d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8dt02205d" target="_blank" >10.1039/c8dt02205d</a>

Result language
angličtina
Original language name
Structures, electronic properties, reactivity and dynamic studies of three new polyoxometalate compounds
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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