Theoretical study of conformational aspe
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Sergio O. Vásquez; Carmen Gaete-Acuña
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Article
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2011
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Elsevier
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English
⚖ 398 KB
The limited one-dimensional space of nanochannels of the supramolecular Perhydrotriphenylene (PHTP) matrix host induce changes on the structure of included molecules that affect some of their properties. A combination of Density Functional Theory and semi-empirical methodologies is used to study the