η3-allyl-Pd(II) complexes of 2-, 3- and 4-pyridylmethyl-coumarin esters

IF 1.6 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Transition Metal Chemistry Pub Date : 2022-11-30 DOI:10.1007/s11243-022-00518-3

Simplicio González-Montiel, René Velázquez-Jiménez, Raúl Segovia-Pérez, Willyfredo Fragoso-Soto, Diego Martínez-Otero, Noemí Andrade-López, Verónica Salazar-Pereda, Julián Cruz-Borbolla

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Abstract

A series of 2-, 3- and 4-pyridylmethyl-coumarin esters ligands (1–3) and their η³-allyl palladium complexes (1-Pd–3-Pd) have been designed, synthetized, and characterized. NMR analysis of compounds 1-Pd–3-Pd indicated the presence of the allyl fragment. The molecular structures of 2, 3 and 1-Pd were determined by X-ray crystallographic analysis. The molecular structure of 1-Pd reveals that coumarin ligand (2) is coordinated to the palladium center via a monodentate fashion through the nitrogen atom of the pyridinyl fragment while, the allyl group is binding via a η³ fashion in an overall square-planar geometry completed with a chloride atom. The crystal packing is stabilized by a variety of weak intermolecular conventional and non-conventional interactions involving C–H–O/N hydrogen bonds, π–π and C–H–π interactions, which have been analyzed by Hirshfeld surface and non-covalent interactions analysis. The intermolecular interaction energies were explored using an energy framework analysis, which revealed that π–π and C–H–π interactions serve as the primary building blocks in these crystal packing.

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2-、3-和4-吡啶甲基香豆素酯的η - 3-烯丙基- pd (II)配合物

设计、合成了一系列2-、3-和4-吡啶甲基香豆素酯配体(1-3)及其η - 3烯丙基钯配合物(1-Pd-3-Pd)，并对其进行了表征。化合物1-Pd-3-Pd的核磁共振分析表明存在烯丙基片段。通过x射线晶体学分析确定了2、3和1-Pd的分子结构。香豆素配体(2)的分子结构表明，香豆素配体(2)通过吡啶基片段的氮原子以单齿方式与钯中心配位，而烯丙基与氯原子以η - 3方式结合在一个整体的方形平面几何结构中。通过Hirshfeld表面和非共价相互作用分析，分析了各种弱分子间常规和非常规相互作用(包括C-H - o /N氢键、π -π和C-H -π相互作用)对晶体填充的稳定性。利用能量框架分析探索了分子间相互作用能，揭示了π -π和C-H -π相互作用是这些晶体堆积的主要组成部分。图形抽象

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来源期刊

Transition Metal Chemistry 化学-无机化学与核化学

CiteScore

3.60

自引率

0.00%

发文量

审稿时长

1.3 months

期刊介绍： Transition Metal Chemistry is an international journal designed to deal with all aspects of the subject embodied in the title: the preparation of transition metal-based molecular compounds of all kinds (including complexes of the Group 12 elements), their structural, physical, kinetic, catalytic and biological properties, their use in chemical synthesis as well as their application in the widest context, their role in naturally occurring systems etc. Manuscripts submitted to the journal should be of broad appeal to the readership and for this reason, papers which are confined to more specialised studies such as the measurement of solution phase equilibria or thermal decomposition studies, or papers which include extensive material on f-block elements, or papers dealing with non-molecular materials, will not normally be considered for publication. Work describing new ligands or coordination geometries must provide sufficient evidence for the confident assignment of structural formulae; this will usually take the form of one or more X-ray crystal structures.