Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination Reaction
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- 作者：Silvia Carlotto ; Maurizio Casarin ; Arianna Lanza ; Fabrizio Nestola ; Luciano Pandolfo ; Claudio Pettinari ; Rebecca Scatena
- 刊名：Crystal Growth & Design
- 出版年：2015
- 出版时间：December 2, 2015
- 年：2015
- 卷：15
- 期：12
- 页码：5910-5918
- 全文大小：504K
- ISSN：1528-7505
文摘
The reaction of copper(II) chloroacetate (1d) with pyrazole (Hpz) mainly yielded the mononuclear compound [Cu(渭-ClCH2COO)2(Hpz)2] (2m), which self-assembled generating a one-dimensional coordination polymer. Moreover, the concomitant isolation of the tetranuclear [{Cu2(渭-pz)(渭-OCH2COO)(Hpz)(MeOH)}2(渭-ClCH2COO)2] (3t) and hexanuclear [{Cu3(渭3-OH)(渭-pz)3(Hpz)2}2(渭-ClCH2COO)2](Cl)2 (4h) species evidenced the occurrence of a peculiar, previously unreported, dehydrochlorination reaction and the formation of the trinuclear triangular moiety [Cu3(渭3-OH)(渭-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.