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Substituent‐Stabilized Organic Dianions in the Gas Phase and Their Potential Use as Electrolytes in Lithium‐Ion Batteries
Author(s) -
Zhao Hongmin,
Zhou Jian,
Jena Puru
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600467
Subject(s) - substituent , chemistry , lithium (medication) , electrolyte , molecule , density functional theory , ion , halogen , aromaticity , organic molecules , chemical stability , inorganic chemistry , crystallography , computational chemistry , medicinal chemistry , organic chemistry , electrode , medicine , alkyl , endocrinology
Using density functional theory and a hybrid exchange‐correlation functional, a systematic study of the stability and electronic structure of neutral and multiply charged organic molecules, B n C 6− n X 6 ( n= 0, 1, 2; X=H, F, CN) and B n C 5− n X 5 ( n= 0, 1; X=H, F, CN) is performed. The results show that in addition to the aromaticity of the molecules, substituents play an important role in stabilizing the organic dianion complexes. In particular, it is demonstrated that CN groups are responsible for the stability of organic dianions as it has recently been found to be the case in B‐cage compounds such as B 12 (CN) 12 2− and CB 11 (CN) 12 2− . It is also shown that the stable organic dianions B 2 C 4 (CN) 6 2− and BC 4 (CN) 5 2− might be halogen‐free electrolytes in Li‐ion batteries.