Chemical Physics Letters, Vol.697, 17-22, 2018
Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods
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. (C) 2018 Elsevier B.V. All rights reserved.