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

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dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Físicagl
dc.contributor.authorJosa, Daniela
dc.contributor.authorPeña Gallego, María de los Ángeles
dc.contributor.authorRodríguez Otero, Jesús
dc.contributor.authorCabaleiro Lago, Enrique Manuel
dc.date.accessioned2021-08-19T09:00:13Z
dc.date.available2021-08-19T09:00:13Z
dc.date.issued2009
dc.descriptionThe 13th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistrygl
dc.description.abstractA 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 aromaticitygl
dc.identifier.citationProceedings of the 13th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2009, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-13-00248gl
dc.identifier.doi10.3390/ecsoc-13-00248
dc.identifier.isbn3-906980-23-5
dc.identifier.urihttp://hdl.handle.net/10347/26870
dc.language.isoenggl
dc.publisherMDPIgl
dc.relation.ispartofseriesElectronic Conference on Synthetic Organic Chemistry;13
dc.relation.publisherversionhttps://doi.org/10.3390/ecsoc-13-00248gl
dc.rights© 2009 The author(s). Published by MDPI, Basel, Switzerland. Open Accessgl
dc.rights.accessRightsopen accessgl
dc.titleA theoretical study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?gl
dc.typebook partgl
dspace.entity.typePublication
relation.isAuthorOfPublication41c7b009-96a5-4225-97dc-0feda160d770
relation.isAuthorOfPublicationcae389b7-4a38-481e-b348-4a3d4d6707fb
relation.isAuthorOfPublication.latestForDiscovery41c7b009-96a5-4225-97dc-0feda160d770

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