Theoretical study of the structural, vibrational, and topologic properties of the charge distribution of the molecular complexes between thiophene and Brönsted acid sites of zeolites

The main interaction between thiophene and zeolites leads to the formation of a hydrogen bond between the S atom of thiophene and the OH group of zeolites, giving 1:1 stable molecular complexes. The present work reports a theoretical study about the structural, vibrational, and topologic properties...

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Bibliographic Details

Published in:	International journal of quantum chemistry Vol. 87; no. 4; pp. 240 - 253
Main Authors:	Soscún, Humberto, Castellano, Olga, Hernández, Javier, Hinchliffe, Alan
Format:	Journal Article
Language:	English
Published:	New York Wiley Subscription Services, Inc., A Wiley Company 2002
Subjects:	ab initio DFT topology vdW complexes zeolites
Online Access:	Get full text
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