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All‐Nitrogen Analogue of Ozone: Li 3 N 3 Species
Author(s) -
Olson Jared K.,
Ivanov Alexander S.,
Boldyrev Alexander I.
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.201402572
Subject(s) - ozone , molecule , nitrogen , ab initio , chemistry , computational chemistry , ab initio quantum chemistry methods , crystallography , organic chemistry
A theoretical study of ozone isoelectronic Li 3 N 3 species has been performed. Ab initio electronic structure calculations prove the viability of the ozone‐like Li 3 N 3 molecule that might become synthesized. The predicted Li 3 N 3 species with a novel N 3 3− molecular motif possess structural and chemical bonding features similar to that of O 3 molecules and can thus be considered as an “all‐nitrogen ozone”.
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