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Flexible Phenanthracene Nanotubes for Explosive Detection
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2024-01-23 , DOI: 10.1021/jacs.3c08131 Simon C Rickert 1 , Shao-Xiong Lennon Luo 2 , Joshua Bahr 1 , Julia Kohn 3 , Mantian Xue 4 , Andreas Hansen 3 , Stefan Grimme 3 , Stefan-S Jester 1 , Timothy M Swager 2 , Sigurd Höger 1
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2024-01-23 , DOI: 10.1021/jacs.3c08131 Simon C Rickert 1 , Shao-Xiong Lennon Luo 2 , Joshua Bahr 1 , Julia Kohn 3 , Mantian Xue 4 , Andreas Hansen 3 , Stefan Grimme 3 , Stefan-S Jester 1 , Timothy M Swager 2 , Sigurd Höger 1
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Phenanthracene nanotubes with arylene-ethynylene-butadiynylene rims and phenanthracene walls are synthesized in a modular bottom-up approach. One of the rims carries hexadecyloxy side chains, mediating the affinity to highly oriented pyrolytic graphite. Molecular dynamics simulations show that the nanotubes are much more flexible than their structural formulas suggest: In 12, the phenanthracene units act as hinges that flip the two macrocycles relative to each other to one of two possible sites, as quantum mechanical models suggest and scanning tunneling microscopy investigations prove. Unexpectedly, both theory and experiment show for 13 that the three phenanthracene hinges are deflected from the upright position, accompanied by a deformation of both macrocycles from their idealized sturdy macroporous geometry. This flexibility together with their affinity to carbon-rich substrates allows for an efficient host–guest chemistry at the solid/gas interface opening the potential for applications in single-walled carbon nanotube-based sensing, and the applicability to build new sensors for the detection of 2,4,6-trinitrotoluene via nitroaromatic markers is shown.
中文翻译：
用于爆炸物检测的柔性菲纳米管
采用模块化自下而上方法合成具有亚芳基-乙炔基-丁二炔基边缘和菲壁的菲纳米管。其中一个边缘带有十六烷氧基侧链，调节与高度定向热解石墨的亲和力。分子动力学模拟表明，纳米管比其结构式所暗示的要灵活得多：在1 2中，菲单元充当铰链，将两个大环相对于彼此翻转到两个可能位点之一，如量子力学模型所示和扫描隧道显微镜研究证明。出乎意料的是，理论和实验均表明1 3三个菲铰链从直立位置偏转，同时两个大环化合物从其理想化的坚固大孔几何形状发生变形。这种灵活性加上它们对富碳基底的亲和力，可以在固/气界面上产生有效的主客体化学反应，从而为基于单壁碳纳米管的传感应用开辟了潜力，并适用于构建用于检测的新型传感器显示了通过硝基芳族标记的 2,4,6-三硝基甲苯。
更新日期：2024-01-23
中文翻译：
用于爆炸物检测的柔性菲纳米管
采用模块化自下而上方法合成具有亚芳基-乙炔基-丁二炔基边缘和菲壁的菲纳米管。其中一个边缘带有十六烷氧基侧链，调节与高度定向热解石墨的亲和力。分子动力学模拟表明，纳米管比其结构式所暗示的要灵活得多：在1 2中，菲单元充当铰链，将两个大环相对于彼此翻转到两个可能位点之一，如量子力学模型所示和扫描隧道显微镜研究证明。出乎意料的是，理论和实验均表明1 3三个菲铰链从直立位置偏转，同时两个大环化合物从其理想化的坚固大孔几何形状发生变形。这种灵活性加上它们对富碳基底的亲和力，可以在固/气界面上产生有效的主客体化学反应，从而为基于单壁碳纳米管的传感应用开辟了潜力，并适用于构建用于检测的新型传感器显示了通过硝基芳族标记的 2,4,6-三硝基甲苯。
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