Computational study B3LYP interaction of molecular hydrogen [H<sub>2</sub>] with <em>rccc</em> R-Pyg [4]arenes [R = methyl, fluoride] functionalized with Li<sup>+</sup>

Computational study B3LYP interaction of molecular hydrogen [H<sub>2</sub>] with <em>rccc</em> R-Pyg [4]arenes [R = methyl, fluoride] functionalized with Li<sup>+</sup>

<p>The interaction of molecular hydrogen [H<sub>2</sub>] with methyl- and fluoride-substituted <em>rccc</em> pirogallol[4]arenes functionalized with Li<sup>+</sup> cations [Li-R-Pyg[4]Ar] was theoretically studied by means of DFT quantum-mechanical calculati...

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Bibliographic Details
Main Authors: Andrés S. Urbina, Andrea A. Saltos, Fernando Javier Torres
Format: Article
Language:English
Published: Universidad San Francisco de Quito USFQ 2011-12-01
Series:ACI Avances en Ciencias e Ingenierías
Subjects:
Almacenamiento de hidrógeno
pirogalol
DFT
capacidad de adsorción
Online Access:http://revistas.usfq.edu.ec/index.php/avances/article/view/66

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