A theoretical study of the properties of ninety-two "aromatic" six-membered rings including benzene, azines, phosphinines and azaphosphinines Elguero Eric auteur aut IRD Alkorta I. auteur aut IRD Elguero J. auteur aut IRD text journalArticle eng text/pdf born digital access 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. specialized 020 Heteroatom Chemistry 29 4 e21441 [9 p.] 2018 1042-7163 https://www.documentation.ird.fr/hor/fdi:010074849 10.1002/hc.21441 1042-7163 [F B010074849] https://www.documentation.ird.fr/hor/fdi:010074849 https://www.documentation.ird.fr/intranet/publi/2019/01/010074849.pdf Accès réservé (Intranet de l'IRD) IRD - Base Horizon / Pleins textes 2019-02-04 2023-07-11 fdi:010074849 fre