On the conformational disorder of PHTP : oligothiophene inclusion compounds: A semi-empirical and ab initio study

VASQUEZ, SO

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.

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Título según WOS: On the conformational disorder of PHTP : oligothiophene inclusion compounds: A semi-empirical and ab initio study
Título según SCOPUS: On the conformational disorder of PHTP:oligothiophene inclusion compounds: A semi-empirical and ab initio study
Título de la Revista: COMPUTATIONAL MATERIALS SCIENCE
Volumen: 37
Número: 4
Editorial: ELSEVIER SCIENCE BV
Fecha de publicación: 2006
Página de inicio: 572
Página final: 577
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0927025605003447
DOI:

10.1016/j.commatsci.2005.09.009

Notas: ISI, SCOPUS