%0 Journal Article
%9 ACL : Articles dans des revues avec comité de lecture répertoriées par l'AERES
%A Elguero, Eric
%A Alkorta, I.
%A Elguero, J.
%T A theoretical study of the properties of ninety-two "aromatic" six-membered rings including benzene, azines, phosphinines and azaphosphinines
%D 2018
%L fdi:010074849
%G ENG
%J Heteroatom Chemistry
%@ 1042-7163
%M ISI:000454154200009
%N 4
%P e21441 [9 ]
%R 10.1002/hc.21441
%U https://www.documentation.ird.fr/hor/fdi:010074849
%> https://www.documentation.ird.fr/intranet/publi/2019/01/010074849.pdf
%V 29
%W Horizon (IRD)
%X Ninety-two unsaturated hexagonal compounds (from benzene to hexaphosphinine, including azines and azaphosphinines) have been theoretically studied at DFT level, B3LYP/6-311++G(d,p). Lone pair/lone pair repulsion between adjacent N atoms has been deduced using an empirical partition of the energy. Aromaticity based on magnetic criteria and on Bader analysis was studied finding that both criteria were almost orthogonal. The structure that are nonplanar or broken have been analyzed in function of their geometry or the fragments, respectively.
%$ 020