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Aromatic Superhalogens
Author(s) -
Child Brandon Z.,
Giri Santanab,
Gronert Scott,
Jena Puru
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201305057
Subject(s) - halogen , aromaticity , cyclopentadienyl complex , molecule , affinities , chemistry , atom (system on chip) , density functional theory , electron affinity (data page) , electron , computational chemistry , crystallography , organic molecules , halogen bond , stereochemistry , chemical physics , organic chemistry , physics , alkyl , quantum mechanics , computer science , embedded system , catalysis
No organic molecules with electron affinities near or above those of halogens are known. We show for the first time that aromaticity rules can be used to design molecules with electron affinities far exceeding those of halogen atoms either by tailoring the ligands of cyclopentadienyl or by multiple benzoannulations of cyclopentadienyl in conjunction with the substitution of CH groups with isoelectronic N atoms. Results based on density functional theory revealed that the electron affinities of some of these organic molecules can reach as high as 5.59 eV, thus opening the door to new class of superhalogens that contain neither a metal nor a halogen atom.