Ring strain energy of diheteropnictogeniranes El2Pn (Pn=N, P, As, Sb)– Accurate versus additive approaches

Espinosa Ferao, Arturo; Rey Planells, Alicia

Publication:
Ring strain energy of diheteropnictogeniranes El2Pn (Pn=N, P, As, Sb)– Accurate versus additive approaches

dc.contributor.author	Espinosa Ferao, Arturo
dc.contributor.author	Rey Planells, Alicia
dc.contributor.department	Química Orgánica
dc.date.accessioned	2025-03-12T07:02:33Z
dc.date.available	2025-03-12T07:02:33Z
dc.date.issued	2023-11-08
dc.description	© 2023 The Authors. This manuscript version is made available under the CC-BY-NC 4.0 license http://creativecommons.org/licenses/by-nc/4.0/ This document is the Published Manuscript version of a Published Work that appeared in final form in Chemistry - A European Journal. To access the final edited and published work see https://doi.org/10.1002/chem.202302243	es
dc.description.abstract	Accurate ring strain energy (RSE) values for sixty-six parent pnictogeniranes having two other identical p-block elements, El2Pn, have been reported. A decrease in RSE was observed to correlate with an increase in the p character of the AO used in endocyclic bonds, which is particularly remarkable on descending the groups 15 and 16. The latter also parallels higher -NICS(1) values, which seems not to be related with an increase in aromaticity, as pointed out by other NICS-related criteria, but to atom-centred diatropic currents mostly arising from the presence of lone pairs. Only in case of pnictogenaditrieliranes Tr2Pn (Tr=B, Al, Ga), the decrease of -NICS(1) is related to a lower Hückel-type 2π-electron aromaticity on descending group 13. The use of an additive methodology based on atom-strain contributions enables estimation of RSEs for a large majority of all possible three-membered rings containing group 13–16 elements with modest accuracy (RMSE=4.371 kcal/mol), that could be remarkably improved by using bond-strain contributions (RMSE=1.183 kcal/mol) instead.	es
dc.format	application/pdf	es
dc.format.extent	10	es
dc.identifier.citation	Chemistry - A European Journal, 2023, Vol. 29, Issue 62 : e202302243
dc.identifier.doi	https://doi.org/10.1002/chem.202302243
dc.identifier.issn	Print: 0947-6539
dc.identifier.issn	Electronic: 1521-3765
dc.identifier.uri	http://hdl.handle.net/10201/151570
dc.language	eng	es
dc.publisher	Wiley	es
dc.relation	Sin financiación externa a la Universidad	es
dc.relation.publisherversion	https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202302243	es
dc.rights	info:eu-repo/semantics/openAccess	es
dc.rights	Atribución-NoComercial 4.0 Internacional	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc/4.0/	*
dc.subject	Aromaticity	es
dc.subject	DFT calculation	es
dc.subject	Pnictogen	es
dc.subject	Ring strain energy	es
dc.subject	Three membered rings	es
dc.title	Ring strain energy of diheteropnictogeniranes El2Pn (Pn=N, P, As, Sb)– Accurate versus additive approaches	es
dc.type	info:eu-repo/semantics/article	es
dspace.entity.type	Publication	es