1,2,6-Trimethyl-3,5-nonamethylenepyridinium perchlorate. Crystal structure and molecular mechanics calculations for ansa-[9]-meta-cyclophanes

International audienceThe interaction between a Carbon nanotube (CNT) and a Graphene sheet is investigated to describe the contact properties between a CNT Atomic Force Microscope (AFM) tip and a graphite surface. The energy of the whole system is calculated using MM+ molecular mechanical modeling. With the numerical calculations, one explores the sliding motion of the CNT on the graphene sheet either at the CNT apex or with a given CNT length contacting the surface. The aim is to mimic the AFM CNT tip scanning a graphite surface.To do, so we calculate the energy barriers the tips has to overcome to achieve a full translation. The results show that the barrier heights markedly depend on the contact length between the CNT and the graphene, but show a weak dependence, if any, on the CNT tube diameter

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1,2,6-Trimethyl-3,5-nonamethylenepyridinium perchlorate. Crystal structure and molecular mechanics calculations for ansa-[9]-meta-cyclophanes

Abstract: The nonamethylene bridge of the title compound shows high conformational mobility and an asymmetric structure in the crystal. Molecular mechanics (MM+) calculations reproduced well the crystal structure, which has the lowest energy conformation.

Cited by 2 publications

References 3 publications

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Molecular simulation of sodium butyl benzene sulfonate at air–water interface and in aqueous solution

Molecular mechanics investigations of carbon nanotube and graphene sheet interaction

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