We perform a theoretical study on a set of carbon nanorings (CycloParaPhenylenes or CPP) envisioned as molecular templates for the selective synthesis of carbon nanotubes. The shape of these precursors, originating from bending n phenylene units in para position until forming the corresponding nanoring [n]CPP, may drive the growth of armchair single-walled nanotubes. This kinetic and thermodynamic study covers a set of molecules with different diameters, analyzing the exothermicity and the reaction path of a CPP-based radicaloid mechanism. The methodology employed is based on validated density functionals for mechanistic studies, shedding light on the viability of this synthetic pathway.

我们对一组碳纳米环（CycloParaPhenylenes或CPP）进行了理论研究，这些环被设想为选择性合成碳纳米管的分子模板。这些前体的形状源自在对位弯曲n个亚苯基单元直到形成相应的纳米环[ n ] CPP，可能会推动扶手椅状单壁纳米管的生长。这项动力学和热力学研究涵盖了一组直径不同的分子，分析了基于CPP的自由基机理的放热性和反应路径。所采用的方法学基于经过验证的用于力学研究的密度泛函，从而阐明了这种合成途径的可行性。