It is well known that the nanotubes may significantly alter the physicochemical properties of the encapsulated molecules [1–3]. In particular, it has been shown recently that the eclipsed conformation is the most favorable in the case of ethane molecule inside a single-wall carbon nanotube, in contrast to the free ethane molecule with the potential energy minimum corresponding to the staggered conformation [4]. Besides carbon nanotubes, the structurally similar nanosized objects can be built of the boron-nitrogen hexagonal fragments; the latter type of nanotubes attracts attention due to the set of peculiar properties [5]. In this work, the analysis of the conformation of ethane incorporated into two types of model single-wall nanotubes was performed using the DFT PBE/3z method implemented in PRIRODA software package [6]. The model nanotubes parameters were as follows: I, С60Н12 (l = 8.5 A, d = 4.8 A) and II, С24B18N18Н12 (l = 8.6 A, d = 4.7–5.0 A). According to the simulation results, in the case of the free ethane molecule the staggered conformation was favorable; however, the method applied underestimated the activation barrier by about 0.5– 1.0 kcal mol as compared with the experimental values (2.8–3.04 kcal mol [7, 8]).
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