Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 14, Pages 8604-8608Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp05998k
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Funding
- Region Picardie
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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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