在不带电的卤素键供体中，吡唑基碘鎓三氯化铂（II）在碘原子上具有最高的正静电电势

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-08-26 DOI:10.1016/j.ica.2024.122335

Alexander S. Novikov, Dmitrii S. Bolotin, Mikhail V. Il’in

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引用次数: 0

摘要

本研究提出了一种新的不带电的铂(II)配合物，其配体为吡唑基碘鎓，碘原子上有一个特别大的σ孔。单晶 X 射线衍射分析揭示了 [LPtCl3]-2DMF 复合物的结构，突出显示了两种分子间卤素键：与 DMF 的 C-I⋯O 键和与铂复合物的 C-I⋯Cl 键。量子化学计算证实，碘 σ 孔具有很高的正静电势，这表明它具有很强的卤素键供体能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Pyrazolyliodonium platinum(II) trichloride features the highest positive electrostatic potential on the iodine atom among uncharged halogen bond donors

This study presents a new uncharged platinum(II) complex with a pyrazolyliodonium ligand, which features an exceptionally large σ-hole on the iodine atom. Single-crystal X-ray diffraction analysis reveals the structure of the [LPtCl₃]·2DMF complex, highlighting two types of intermolecular halogen bonds: a C−I⋯O bond with DMF and C−I⋯Cl bonds with the platinum complex. Quantum chemical calculations confirm the high positive electrostatic potential on the iodine σ-hole, demonstrating its significant halogen bond donor ability.

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来源期刊

Inorganica Chimica Acta 化学-无机化学与核化学

CiteScore

6.00

自引率

3.60%

发文量

440

审稿时长

35 days

期刊介绍： Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.