Theoretical evaluation of inversion barier of trimethylamine in nanotubes

Abstract

Nanotubes are known to have an influence on the physical and chemical characteristics of the encapsulated molecules, and can greatly change the properties of the latter [1]. In particular, earlier we have shown using computer simulation [2] that the inversion barrier of ammonia encapsulated into nanotube increases 2.5–5.8 times compared with the free molecule. In this work the inversion barrier of the nitrogen atom of the trimethylamine molecule encapsulated into the single-walled nanotube С72H12 (l 6.6 A, d 8.3 A) was studied using semiempirical AM1 and PM3 approximations within the software HyperChem [3] and by the DFT PBE/3z method (PRIRODA package [4]).