The reaction of copper(II) chloroacetate (1d) with pyrazole (Hpz) mainly yielded the mononuclear compound [Cu(mu-ClCH2COO)(2)(Hpz)(2)] (2m), which self-assembled generating a one-dimensional coordination polymer. Moreover, the concomitant isolation of the tetranuclear [{Cu-2(mu-pz)(mu-OCH2COO)(Hpz)(MeOH)}(2)(mu-ClCH2COO)(2)] (3t) and hexanudear [{Cu-3(mu-OH)(mu-pz)(3)(Hpz)(2)}(2)(mu-ClCH2COO)(2)](Cl)(2) (4h) species evidenced the occurrence of a peculiar, previously unreported, dehydrochlorination reaction and the formation of the trinuclear triangular moiety [Cu-3(mu(3)-OH)(mu-pz)(3)]. Theoretical calculations based on density functional theory including solvation effects indicate a possible pathway for the formation of 3t. Interestingly, besides the energy minimum corresponding to 3t, a further relative energy minimum is found for a species which can be considered a possible reaction intermediate.

Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination Reaction

PETTINARI, Claudio;
2015-01-01

Abstract

The reaction of copper(II) chloroacetate (1d) with pyrazole (Hpz) mainly yielded the mononuclear compound [Cu(mu-ClCH2COO)(2)(Hpz)(2)] (2m), which self-assembled generating a one-dimensional coordination polymer. Moreover, the concomitant isolation of the tetranuclear [{Cu-2(mu-pz)(mu-OCH2COO)(Hpz)(MeOH)}(2)(mu-ClCH2COO)(2)] (3t) and hexanudear [{Cu-3(mu-OH)(mu-pz)(3)(Hpz)(2)}(2)(mu-ClCH2COO)(2)](Cl)(2) (4h) species evidenced the occurrence of a peculiar, previously unreported, dehydrochlorination reaction and the formation of the trinuclear triangular moiety [Cu-3(mu(3)-OH)(mu-pz)(3)]. Theoretical calculations based on density functional theory including solvation effects indicate a possible pathway for the formation of 3t. Interestingly, besides the energy minimum corresponding to 3t, a further relative energy minimum is found for a species which can be considered a possible reaction intermediate.
2015
262
File in questo prodotto:
File Dimensione Formato  
Cryst. Growth Des. 2015 p5910.pdf

solo gestori di archivio

Tipologia: Versione Editoriale
Licenza: NON PUBBLICO - Accesso privato/ristretto
Dimensione 2.52 MB
Formato Adobe PDF
2.52 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11581/397343
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 18
  • ???jsp.display-item.citation.isi??? 18
social impact