Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li(+)/Li redox voltage tunability and related derivatives.
نویسندگان
چکیده
A criterion for redox voltage tuning (0.96-2.96 V vs. Li(+)/Li) was derived from DFT calculations on quinoneazine and analogues (C/O replacing N). As rationalized through spin-charge distributions and energetic criteria, high-low voltage implying a bridge with delocalized-localized bond nature mainly originates from ring stabilization. Established guidelines serve to propose optimal derivatives.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 17 14 شماره
صفحات -
تاریخ انتشار 2015