Abstract

A study at the semi-empirical and ab initio level of models of the supramolecular architecture of perhydrotriphenylene and terthiophene (PHTP:T3) inclusion compound shows that the observed conformational disorder in this kind of molecular systems is subject to some constraints, the most important is that there exists an important degree of order inside the nanochannels preventing free rotational orientation of the T3 guest molecules as well as free distribution in the axial direction of the channels. For trigonal channels, T3 guests distort in two (planar and non-planar) configurations, depending on size factors of the nanochannels and small changes from the trigonal to orthorhombic symmetry favour the planar configuration of the guest molecule. © 2005 Elsevier B.V. All rights reserved.