Abstract:
: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 complexes were optimized at both theoretical level and different magnetic properties were evaluated. The main conclusion is the increase of the aromatic character of the phosphole when complexes with Li(+), Be(2+), and Al(3+) are formed.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Peña-Gallego A,Rodríguez-Otero J,Cabaleiro-Lago EMdoi
10.1007/s00894-011-1107-3subject
Has Abstractpub_date
2012-02-01 00:00:00pages
765-70issue
2eissn
1610-2940issn
0948-5023journal_volume
18pub_type
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