Conformation of hydroxyborane encapsulated within nanotubes

Abstract

Nanotubes are known to influence the physicochemical parameters of the encapsulated molecules; properties of the latter may significantly differ from those of the free molecules [1–3]. In particular, it has been demonstrated recently that the eclipsed conformation is the favorable one in the case of ethane molecule inside the carbon nanotube, in contrast to the free ethane molecule with the favorable staggered conformation [4]. In this work, the PBE/3z DFT method (PRIRODA package [5]) was applied to study the barrier of internal rotation around the В–О bond in hydroxyborane H2BOH encapsulated within model single-wall nanotubes: С48Н12 (7.1 A long and 4.6 A in diameter, I) and С72Н12 (6.6 A long and 8.4 A in diameter, II) (see Schemes 1–3).