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Carbon Nanotubes and Graphene Promote Pyrolysis of Free-Base Phthalocyanine
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-07-19 00:00:00 , DOI: 10.1021/acs.jpclett.8b02141
Vladimir A. Basiuk 1 , Lina M. Bolivar-Pineda 1 , Victor Meza-Laguna 1 , Elena V. Rybak-Akimova 2 , Elena V. Basiuk 3
Affiliation  

Unsubstituted phthalocyanines (including free-base H2Pc and many of its metal complexes) are among the most stable organic compounds. They can sublime without decomposition under reduced pressure and temperatures of up to 550 °C. This property was previously employed to design a novel approach to noncovalent functionalization of pristine single-walled carbon nanotubes (SWNTs) with 3d metal(II) phthalocyanine complexes. However, when we attempted to use the same sublimation protocol to prepare a SWNTs–H2Pc hybrid, an unexpected side effect of partial H2Pc pyrolysis was detected, phthalonitrile being a main decomposition product, under the conditions when H2Pc is supposed to be totally stable. By using density functional theory calculations, we offer an explanation for the thermal behavior of H2Pc based on its covalent attachment to the pentagonal-ring topological defects, which are very common in all graphene-derived carbon nanomaterials and capable of reacting with amines via nucleophilic addition process.

中文翻译:

碳纳米管和石墨烯促进游离碱酞菁的热解。

未取代的酞菁类(包括游离碱H 2 Pc及其许多金属配合物)是最稳定的有机化合物。它们可以在减压和高达550°C的温度下升华而不会分解。此属性以前被用来设计一种新颖的方法来对带有3d金属(II)酞菁配合物的原始单壁碳纳米管(SWNT)进行非共价官能化。但是,当我们尝试使用相同的升华方案制备SWNTs-H 2 Pc杂化物时,在H 2的条件下,检测到了H 2 Pc部分热解的意想不到的副作用,其中邻苯二甲腈是主要的分解产物。PC应该是完全稳定的。通过使用密度泛函理论计算,我们基于H 2 Pc与五角形环拓扑缺陷的共价连接来解释H 2 Pc的热行为,该缺陷在所有石墨烯衍生的碳纳米材料中都很常见,并且能够与胺反应亲核加成过程。
更新日期:2018-07-19
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