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 calculations at the B3LYP/6-311G (d,p) level of the...
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| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Universidad San Francisco de Quito USFQ
2011-12-01
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| coleção: | ACI Avances en Ciencias e Ingenierías |
| Assuntos: | |
| Acesso em linha: | http://revistas.usfq.edu.ec/index.php/avances/article/view/66 |
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