Magnetic Properties and Vapochromic Reversible Guest-induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theory Study (Articolo in rivista)

Type
Label
  • Magnetic Properties and Vapochromic Reversible Guest-induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theory Study (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ic801928b (literal)
Alternative label
  • Alessandro Bencini; Maurizio Casarin; Daniel Forrer; Lorenzo Franco; Federica Garau; Norberto Masciocchi; Luciano Pandolfo; Claudio Pettinari; Marco Ruzzi; Andrea Vittadini (2009)
    Magnetic Properties and Vapochromic Reversible Guest-induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theory Study
    in Inorganic chemistry; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Alessandro Bencini; Maurizio Casarin; Daniel Forrer; Lorenzo Franco; Federica Garau; Norberto Masciocchi; Luciano Pandolfo; Claudio Pettinari; Marco Ruzzi; Andrea Vittadini (literal)
Pagina inizio
  • 4044 (literal)
Pagina fine
  • 4051 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/ic801928b (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 48 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 9 (literal)
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1 : Dipartimento di Chimica, Universita di Firenze, Via della Lastruccia 3, I-500I9 Firenze, Italy / 2,3,4,5,7,9,10 : Dipartimento di Scienze Chimiche, Universita di Padova, via Marzolo 1, I-35131 Padova, Italy / 2,10 : Istituto di Scienze e Tecnologie Molecolari del CNR (ISTM-CNR), via Marzolo I, I-35I3I Padova, Italy / 6 : Dipartimento di Scienze Chimiche e Ambientali, Universita dell'Insubria, via Valleggio II, I-22I00 Como, Italy / 8 : Dipartimento di Scienze Chimiche, Universita di Camerino, via S.Agostino I, I-62032 Camerino(MC), Italy (literal)
Titolo
  • Magnetic Properties and Vapochromic Reversible Guest-induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theory Study (literal)
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 sigma 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. (literal)
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