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Frontispiece: The Electronic Structure of the Al 3 − Anion: Is it Aromatic?
Author(s) -
Mercero Jose M.,
Matito Eduard,
Ruipérez Fernando,
Infante Ivan,
Lopez Xabier,
Ugalde Jesus M.
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201582761
Subject(s) - delocalized electron , singlet state , wave function , atomic orbital , ion , ring (chemistry) , aromaticity , electron delocalization , character (mathematics) , molecular orbital , electronic structure , electron , atomic physics , chemistry , crystallography , physics , computational chemistry , quantum mechanics , molecule , excited state , mathematics , organic chemistry , geometry
Aromaticity Study The lowest lying singlet, triplet, and quintet spin states of D 3h Al{{{\minus \hfill \atop 3\hfill}}} have strong multireference character, which impedes the straightforward application of the Hückel–Baird‐like electron counting rules based on the inspection of the molecular orbitals. However, electron delocalization can be assessed by inspection of the electron delocalization indices and induced ring currents evaluated from their corresponding multiconfigurational wavefunctions. The calculations suggest that the singlet and triplet states do have large electron delocalization, while the quintet has much less. For more details see the Communication by J. M. Mercero et al. on page 9610 ff.
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