A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

This work is focused in three topical subjects: intermolecular interactions, metal ions, and aromaticity. A comprehensive MP2/6-31 + G* and B3LYP/6-31 + G* study of the influence of cation-π interactions on the aromatic character of phosphole was conducted. For this purpose, the structures of comple...

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Bibliographic Details
Published in:Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods, Vol. 18, No. 2 (2012), p. 765-770
Main Author: Peña-Gallego, Angeles
Other Involved Persons: Rodríguez-Otero, Jesús ; Cabaleiro-Lago, M.
Format: electronic Article
Language:English
ISSN:0948-5023
Physical Description:Online-Ressource
DOI:10.1007/s00894-011-1107-3
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