Publication: Ring strain energy of diheteropnictogeniranes El2Pn (Pn=N, P, As, Sb)– Accurate versus additive approaches
Authors
Espinosa Ferao, Arturo ; Rey Planells, Alicia
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Publisher
Wiley
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DOI
https://doi.org/10.1002/chem.202302243
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info:eu-repo/semantics/article
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
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.
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Citation
Chemistry - A European Journal, 2023, Vol. 29, Issue 62 : e202302243
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