Tetrafluorosubstituted Metal Phthalocyanines: Interplay between Saturated Vapor Pressure and Crystal Structure,Crystal Growth & Design

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Tetrafluorosubstituted Metal Phthalocyanines: Interplay between Saturated Vapor Pressure and Crystal Structure
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-01-23 , DOI: 10.1021/acs.cgd.9b01350
Darya D. Klyamer _{1,

2} , Aleksander S. Sukhikh _{1,

2} , Sergey V. Trubin ₁ , Sergey A. Gromilov _{1,

2} , Natalia B. Morozova ₁ , Tamara V. Basova _{1,

2} , Aseel K. Hassan ₃

Affiliation

In this work, we study the effect of fluorosubstitution on the crystal structure of phthalocyanines of copper, cobalt, and vanadyl and analyze the correlations between the structure and volatility of these complexes. The structures of MPcF₄ (M = Cu, Co, VO) single crystals were refined; their vapor pressure was determined as a function of temperature by the Knudsen effusion method and the standard thermodynamic parameters ΔH_T and ΔS_T⁰ of the sublimation process were determined. These characteristics were compared with those of unsubstituted MPc and hexadecafluorosubstituted derivatives. Hirshfeld surface analysis was used as a powerful tool for the visualization and better insight into intermolecular contacts in these molecular structures.

中文翻译：

四氟取代金属酞菁：饱和蒸气压和晶体结构之间的相互作用

在这项工作中，我们研究了氟取代对铜，钴和钒基酞菁晶体结构的影响，并分析了这些络合物的结构与挥发性之间的相关性。MPcF ₄（M = Cu，Co，VO）单晶的结构得到改善；通过克努森渗流法和标准热力学参数ΔH _T和ΔS _T⁰确定其蒸气压与温度的关系确定升华过程。将这些特性与未取代的MPc和十六氟取代的衍生物进行了比较。Hirshfeld表面分析被用作可视化和深入了解这些分子结构中分子间接触的有力工具。

更新日期：2020-01-23

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