Josa, DanielaPeña Gallego, María de los ÁngelesRodríguez Otero, JesúsCabaleiro Lago, Enrique Manuel2021-08-192021-08-192009Proceedings of the 13th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2009, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-13-002483-906980-23-5http://hdl.handle.net/10347/26870The 13th International Electronic Conference on Synthetic Organic Chemistry session Computational ChemistryA comprehensive MP2/6-311+G(d,p) and B3LYP/6-311+G(d,p) study of the aromatic character of phospholes, Pn(CH)4-nPH 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, χ, magnetic susceptibility anisotropy, χanis, 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 aromaticityeng© 2009 The author(s). Published by MDPI, Basel, Switzerland. Open Accessbook part10.3390/ecsoc-13-00248open access