Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine

Ca?ellas P.; Bauzá A.; García-Raso A.; Fiol J.J.; Deyà P.M.; Molins E.; Mata I.; Frontera A.

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Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine

机译：N-吡唑基嘧啶的Cu（ii）配合物的合成，X射线表征和计算研究

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In this manuscript we report the synthesis and X-ray characterization of several complexes of Cu(ii) with a 2-(1H-pyrazol-1-yl)-pyrimidine (L) ligand. Complexes CuLCl _2 (1), [CuL _2(H _2O) _2](NO _3) _2 (2) and [CuL _2H _2O](NO _3) 2 (3) are mononuclear systems and [CuL(NO _3) _2] _n (4) is polymeric. In the solid state, complexes 2 and 3 are characterized by the presence of anion-π interactions that are relevant for the final 3D architecture and packing. In complexes 1 and 4, where the counterion is directly bonded to the metal, anion-π interactions are not observed. High level ab initio calculations (RI-MP2/def2-TZVP) have been used to evaluate the noncovalent interactions observed in the solid state and the interplay between them. We also demonstrate that the presence of anions above the aromatic ligand is not due only to strong electrostatic interactions between the counterparts.

机译：在此手稿中，我们报告了Cu（ii）与2-（1H-吡唑-1-基）-嘧啶（L）配体的几种配合物的合成和X射线表征。配合物CuLCl _2（1），[CuL _2（H _2O）_2]（NO _3）_2（2）和[CuL _2H _2O]（NO _3）2（3）是单核系统，[CuL（NO _3）_2] _n（4）是聚合的。在固态下，配合物2和3的特征是存在与最终3D结构和堆积有关的阴离子-π相互作用。在抗衡离子直接与金属键合的配合物1和4中，未观察到阴离子与π的相互作用。高水平的从头算起（RI-MP2 / def2-TZVP）已用于评估固态观察到的非共价相互作用以及它们之间的相互作用。我们还证明了芳香族配体上方阴离子的存在不仅是由于对应物之间强烈的静电相互作用。

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《Dalton transactions: An international journal of inorganic chemistry》 |2012年第36期|共9页
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Ca?ellas P.; Bauzá A.; García-Raso A.; Fiol J.J.; Deyà P.M.; Molins E.; Mata I.; Frontera A.;
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1. Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine [J] . Ca?ellas P., Bauzá A., García-Raso A., Dalton transactions: An international journal of inorganic chemistry . 2012,第36期

机译：N-吡唑基嘧啶的Cu（ii）配合物的合成，X射线表征和计算研究
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Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine

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