A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Daniela Josa (1) , Angeles Peña-Gallego (1) , Jesús Rodríguez-Otero (1) , Enrique M. Cabaleiro-Lago (2)

1 Departamento de Química Física, Facultade de Química
2 Departamento de Química Física, Facultade de Ciencias

A comprehensive MP2/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) study of the aromatic character of phospholes, P(CH)PH with  = 0-4 was conducted. For this purpose, the structures for these compounds were optimized at both theoretical levels and different magnetic properties (magnetic susceptibility anisotropy, χ, and the nucleus-independent chemical shifts, NICS) were evaluated. For comparison, these magnetic properties were also calculated in the optimized structures with planarity constraints. We have also applied the ACID (anisotropy of the current-induced density) method in this analysis. The main conclusions are the aromatic character of these compounds, the relationship between aromaticity and planarity and the importance of other factors in this aromaticity.

Mots clés: Aromaticity; DFT calculations; Magnetic properties; MP2 calculations; Polyphosphaphospholes

Daniela Josa, Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago. A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?. Journal of Molecular Modeling, 2010, 17 (6), pp.1267-1272. ⟨10.1007/s00894-010-0827-0⟩. ⟨hal-00618504⟩