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• W2011054666 abstract "To gain insight into how the electronic properties of discotic organic materials may be modified through substitution, the reorganization energy and the charge mobility of metal free phthalocyanine, and of several mono-substituted derivatives, are studied by electronic structure methods. It is found that the reorganization energy of phthalocyanine is not significantly changed by substitution on an outer phenyl ring, but is more strongly influenced when the inner crown amine ring is substituted. The relationship between reorganization energy and substituent is studied through the use of; substituent constant, HOMO energy, and geometry relaxation. The computed charge mobility shows stronger relationship to coupling matrix element than reorganization energy. A hybrid computational screening method in which the reorganization energy is calculated at the DFT level and the coupling matrix element is calculated at the AM1 level shows good predicting power for trends in charge mobility at reduced computational expense." @default.
• W2011054666 created "2016-06-24" @default.
• W2011054666 creator A5060728794 @default.
• W2011054666 creator A5081896271 @default.
• W2011054666 date "2010-01-01" @default.
• W2011054666 modified "2023-10-18" @default.
• W2011054666 title "The effect of substitution on reorganization energy and charge mobility in metal free phthalocyanine" @default.
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• W2011054666 doi "https://doi.org/10.1016/j.chemphys.2009.10.005" @default.
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