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Updated: Jun 9, 2026

Preparation and Reactivity of a Triphosphenium Bromide Salt: A Convenient and Stable Source of Phosphorus(I)
Published on: November 22, 2016
A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take
Daniela Josa1, Angeles Peña-Gallego, Jesús Rodríguez-Otero
1Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Santiago de Compostela, Spain.
Abstract:
A comprehensive MP2/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) study of the aromatic character of phospholes, P(n)(CH)(4-n )PH with n = 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(anis), 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.
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