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首页> 外文期刊>RSC Advances >Supramolecular architectures of N,N,N ',N '-tetrakis-(2-hydroxyethyl)ethylenediamine and tris(2-hydroxyethyl)amine with La(III) picrate
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Supramolecular architectures of N,N,N ',N '-tetrakis-(2-hydroxyethyl)ethylenediamine and tris(2-hydroxyethyl)amine with La(III) picrate

机译：N，N，N'，N'-四（2-羟乙基）乙二胺和三（2-羟乙基）胺与苦味酸La（III）的超分子结构

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摘要

The present work consists of synthesis, crystal structure and computational analyses of supramolecular architectures: complexes [La(THEEN)(PIC)(H2O)(2)](PIC)(2)center dot 2H(2)O (1), [La(TEAH(3))(2)(H2O)(2)](PIC)(3) (2) and compounds [THEENH2+ (PIC-)(2)] (I) and [TEAH4(+)(PIC-)] (II) where THEEN is N,N, N',N'-tetrakis-(2hydroxyethyl) ethylenediamine (a tetrapodal ligand) and TEAH(3) is triethanolamine (a tripodal ligand). Compounds I and II are formed as a result of the proton-transfer from picric acid to the tetrapodand and tripodand respectively. The chains of tetrapodal ligand (THEEN) coordinate through all their six potential donor sites to the La(III) ion. The torsion angle of the N-C-C-N moiety is anti in compound (I) while it is gauche in compound I. The chains of the tripodal ligand (TEAH(3)) coordinate to La(III) through all their four potential donor sites. The complexes (1) and (2) have acquired distorted bicapped squareantiprismatic geometry with a coordination number 10. Computational studies of complexes 1 and 2 and compounds I and II in the gaseous state revealed a good coherence of structural parameters with that of crystal structure analyses. B3LYP/6-31G level of Gaussian 03 has been used for optimization, calculation of structural parameters and energy gaps of frontier orbitals (HOMO-LUMO) for complexes 1, 2 and compounds I and II. The additional LANL2DZ set was used to locate La(III) for performing calculations in complexes 1 and 2. Theoretically computed HOMO-LUMO studies predicted that both complexes and compounds are stable. The reported work is discussed from four aspects: supramolecular architectures, lanthanum coordination chemistry, torsion angles of the ligands in the proton-transfer species I and II with the complexes 1 and 2 and comparison of their crystal structures with the computationally optimized structures of all the four species i.e., complexes 1, 2 and supramolecular architectures I and II.
机译：目前的工作包括超分子结构的合成，晶体结构和计算分析：配合物[La（THEEN）（PIC）（H2O）（2）]（PIC）（2）中心点2H（2）O（1），[ La（TEAH（3））（2）（H2O）（2）]（PIC）（3）（2）和化合物[THEENH2 +（PIC-）（2）]（I）和[TEAH4（+）（PIC- ）]（II），其中THEEN是N，N，N'，N'-四-（2-羟乙基）乙二胺（四足配体），TEAH（3）是三乙醇胺（三脚架配体）。化合物I和II分别是由于质子从苦味酸转移到四脚体和三脚体而形成的。四足配体（THEEN）的链通过其六个潜在的供体位点与La（III）离子配位。在化合物（I）中，N-C-C-N部分的扭转角为反角，而在化合物I中为扭角。三脚架配体（TEAH（3））的链通过其所有四个潜在供体位点与La（III）配位。配合物（1）和（2）获得了配位数为10的扭曲的二等位方正棱柱几何。配合物1和2以及处于气态的化合物I和II的计算研究表明，结构参数与晶体结构分析具有良好的相干性。高斯03的B3LYP / 6-31G能级已用于优化，计算复合物1、2以及化合物I和II的前沿轨道（HOMO-LUMO）的结构参数和能隙。额外的LANL2DZ集用于定位La（III），以在配合物1和2中进行计算。理论上计算得出的HOMO-LUMO研究预测，配合物和化合物均稳定。报告的工作从四个方面进行了讨论：超分子结构，镧配位化学，质子转移物种I和II与配体1和2的配体扭转角，以及它们的晶体结构与所有分子的计算优化结构的比较。四个物种，即配合物1、2和超分子结构I和II。

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