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• W2017672190 abstract "Dispersion-corrected density functional theory (DFT-D) calculations, Electron Spin Resonance spectroscopy (EPR), and variable temperature magnetic moment measurements were used to investigate the structure and the electronic/magnetic properties of bispyrazolato-copper(II) coordination polymer and of its hydration product. The Cu(II) ions are antiferromagnetically coupled through the σ system of the pyrazolate rings in both compounds. Theoretical electron density maps reveal that water molecules interact simultaneously and to a comparable extent with two Cu(II) centers (through the electronegative O end) and two pyrazolate rings (through the partly positively charged H atoms), which is compatible with the observed internuclear distances. DFT-D calculations indicate that low kinetic barriers are involved in the rearrangement of the host structure." @default.
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• W2017672190 date "2009-04-06" @default.
• W2017672190 modified "2023-10-12" @default.
• W2017672190 title "Magnetic Properties and Vapochromic Reversible Guest-Induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theory Study" @default.
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• W2017672190 doi "https://doi.org/10.1021/ic801928b" @default.
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