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Synthesis and Experimental Studies on Supramolecular Synthons of Aminoguanidinium Carboxylates: A Case Study of π‐HoleBonded Carbon Bonding via Theoretical Approaches
ChemistrySelect ( IF 2.1 ) Pub Date : 2018-09-18 , DOI: 10.1002/slct.201801492
Govindarajan Radha 1 , Baskaran Vijaya Pandiyan 2 , Palanisamy Deepa 3 , Subbiah Govindarajan 4 , Ponmalai Kolandaivel 5 , Devaraj Nataraj 1, 6
Affiliation  

New supramolecular salts of aminoguanidinium with mono and di‐carboxylic acids (formate and maleate respectively) have been prepared and their crystal structures were solved using single crystal X‐ray diffraction analysis. A crystal packing of both the ion pair assemblies are organized via various weak intermolecular interactions including N−H…O, O−H…O, C−H…O and N−H…N etc., hydrogen bonds and form 2D and 3D assemblies. The supramolecular viewpoint of the titled ion‐pair assemblies are discussed interms of strong hydrogen bonded ring motifs generated between the aminoguanidininium and carboxylates and the homo synthons of aminoguanidine retained in these solid state assemblies. Interestingly both the ion pair assemblies are supported by the π‐hole utilized carbon bonding (C…O, C…N &C…C) interactions. As compared to aminoguanidinium formate assembly, in amminoguanidinium hydrogenmaleate, π‐hole utilized carbon bonding interactions were sustained between the cation and anion pair which affords the spatial arrangement for stacking the cation and anion through electrostatic interaction. In this respect, π‐ hole interactions are function as a structure directing self‐assembled force and regulate the aminoguandinium hydrogen maleate assembly. Apart from the X‐ray diffraction studies, the geometrical parameters, interaction energy, its energy component contribution (LMOEDA analysis) and also the properties of weak interactions including carbon bonding present in the synthesized aminoguanidinium carboxylates assembly were analyzed systematically through wave functional analysis with MP2/6‐31++g(d,p) level of theory. The role of hydrogen bonding and carbon bonding confirmation and their strength in terms of crystal packing were summarized through various theoretical calculations such as Atoms In Molecules (AIM), Hirshfeld surface analysis, NCI plot and Natural Bonding Orbital analysis (NBO).

中文翻译:

氨基胍盐羧化物的超分子合成子的合成和实验研究:通过理论方法研究π-孔键碳键

制备了新的氨基胍与单和二羧酸(分别为甲酸酯和马来酸酯)的超分子盐,并使用单晶X射线衍射分析法解析了其晶体结构。两个离子对组件的晶体堆积通过各种弱分子间相互作用而组织,包括NH-O,OH-O,CH-O和NH-N等,氢键并形成2D和3D程序集。讨论了标题离子对组件的超分子观点,这些术语是在氨基胍和羧酸盐与保留在这些固态组件中的氨基胍的同合子之间产生强氢键结合的环基序的。有趣的是,两个离子对组件都受到π孔利用的碳键(C…O,C…N和C…C)相互作用的支持。与氨基胍基甲酸甲酯的组装相比,在氨基胍基氢马来酸酯中,阳离子和阴离子对之间维持了π孔利用的碳键相互作用,从而提供了通过静电相互作用堆叠阳离子和阴离子的空间布置。在这方面,π-孔相互作用起指导自组装力并调节氨基胍马来酸氢盐组装的作用。除了X射线衍射研究外,还通过MP2的波函数分析系统地分析了几何参数,相互作用能,其能级贡献(LMOEDA分析)以及合成的氨基胍盐羧酸盐组件中存在的弱相互作用(包括碳键)的性质。 / 6‐31 ++ g(d,p)的理论水平。
更新日期:2018-09-18
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