A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III) complexes,CrystEngComm

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A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III) complexes
CrystEngComm ( IF 2.6 ) Pub Date : 2020-07-27 , DOI: 10.1039/d0ce00955e
Tanmoy Basak _{1,

2,

3,

4,

5} , Antonio Frontera _{6,

7,

8,

9} , Shouvik Chattopadhyay _{1,

2,

3,

4,

5}

Affiliation

The nature and characteristics of the C–H⋯π interactions that play an important role in crystal packing of two iron(III) complexes have been discussed. [Fe(HL¹)₂(NCSe)₂]Cl (1) and [Fe(HL²)₂]Cl (2), where HL¹ = 2-((3-(methylamino)propylimino)methyl)-6-ethoxyphenol and H₂L² = 2-[[[2-[(2-hydroxyethyl)amino]ethyl]imino]methyl]-6-methoxyphenol, have been synthesized and characterized by single crystal X-ray diffraction, IR, UV-visible spectroscopy and elemental analyses. Their structures have been confirmed by a single crystal X-ray diffraction study. The crystal packing of 1 shows an infinite 1D supramolecular network of C–H⋯π interactions involving either the π-cloud of the aromatic ring or the π-system of the SeCN ligand with several C–H bonds (both aliphatic and aromatic). Formation of a 2D supramolecular sheet in the solid state structure of 2 is facilitated by the C–H⋯π and π⋯π interactions. The DFT calculations have been conducted to determine the interaction energies in these complexes. The molecular electrostatic potential (MEP) surface analysis implies that the values are large and negative at the SeCN ligand (in 1) and over the aromatic ring (both in 1 and 2). Thus, both π-systems are well suited for interacting with positive MEP regions at the aliphatic and aromatic H-atoms. Moreover, the interactions have also been characterized using the non-covalent interaction (NCI) plot index computational tool.

中文翻译：

对两种八面体铁（III）配合物固态结构中非共价超分子相互作用的理论见解

讨论了在两个铁（III）配合物的晶体堆积中起重要作用的C–H⋯π相互作用的性质和特征。[Fe（HL ¹）₂（NCSe）₂ ] Cl（1）和[Fe（HL ²）₂ ] Cl（2），其中HL ¹ = 2-（（（3-（甲基氨基）丙基亚氨基）甲基）-6-乙氧基苯酚和H ₂ L ²＝ 2-[[[[2-[（（2-羟乙基）氨基]乙基]亚氨基]甲基] -6-甲氧基苯酚，并通过单晶X射线衍射，IR，UV-可见光谱和元素分析表征。它们的结构已经通过单晶X射线衍射研究得到证实。的晶体堆积1示出的C-H⋯π涉及芳香环的任一的π云或SECN与几个C-H键（脂族和芳族的）的配体的π系统的相互作用的无限1D超分子网络。以2的固态结构形成2D超分子片C–H⋯π和π⋯π相互作用促进了这一过程。已经进行了DFT计算以确定这些配合物中的相互作用能。分子静电势（MEP）表面分析表明，该值在SeCN配体（在1中）和芳环上（在1和2中）都很大且为负值。因此，两个π系统都非常适合与脂族和芳族H原子上的正MEP区域相互作用。此外，还使用非共价相互作用（NCI）图索引计算工具来表征相互作用。

更新日期：2020-09-14

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