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

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Abstract

We report a complex study on the crystal structures, electronic properties, reactivity and dynamics of three polyoxometalate compounds (C6NH8)4[H2P2Mo5O23]·5H2O (1), (C2H8N)5[HP2Mo5O23]·(C3H9NO2)0.5·(H2O)1.5 (2) and (C2H8N)3[PMo12O40]·(H2O)0.34 (3). These compounds were synthesized using a solution method and characterized by single-crystal X-ray diffraction. Crystallography confirmed three distinct symmetries P[1 with combining macron], P21/c and R[3 with combining macron]c for 1, 2, and 3, respectively, and unit cell constants a = 12.5609(2) Å, b = 13.2470(2) Å, c = 14.0353(2) Å, α = 107.1568(14)°, β = 101.2854(13)°, γ = 92.1445(14)° for 1, a = 15.8583(6) Å, b = 17.3578(5) Å, c = 14.8499 (4) Å, β = 114.933(3)° for 2, and a = 16.3798(3) Å, c = 50.2781(5) Å for 3. 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 analysis in order to elucidate the dynamics of cations and anions and their energy variation.

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

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Publication details

The article was received on 30 May 2018, accepted on 09 Jul 2018 and first published on 10 Jul 2018


Article type: Paper
DOI: 10.1039/C8DT02205D
Citation: Dalton Trans., 2018, Advance Article
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    Structures, electronic properties, reactivity and dynamic studies of three new polyoxometalate compounds

    A. Harchani, M. Kučeráková, M. Dušek and A. Haddad, Dalton Trans., 2018, Advance Article , DOI: 10.1039/C8DT02205D

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