Solution and solid-state structures of dibenzylamino calix[4]arene with complexed solvent molecules

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-29 DOI:10.1016/j.molstruc.2024.140785

Matteo Cardoso, Jacques Beauchemin-Ratté, Frank Schaper

引用次数: 0

Abstract

The solution and solid state structures of 1,3-dibenzylamino calix[4]arene were investigated via NMR and X-ray crystallography for MeCN, ethanol, hexane, THF, chloroform and toluene solvents. Analysis of the obtained structures show a symmetric flattening/pinching of the calixarene for solvents with a roughly cylindrical shape (MeCN, ethanol, hexane) and an asymmetrical flattening of the cone for more anisotropic, flat solvents, such as THF or toluene. Due to the deviation from planarity of the N₂O₂ fragment in the latter case, these solvents might be best suited for the preparation of octahedral or tetrahedral metal complexes, while the former would be more suitable for the preparation of square-planar complexes.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.