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Design of new neutral organic super‐electron donors: a theoretical study
Author(s) -
Wang HuaJing,
Shi Jing,
Fang Ming,
Li Zhe,
Guo QingXiang
Publication year - 2010
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1590
Subject(s) - chemistry , tetrathiafulvalene , density functional theory , redox , acetonitrile , electron , quantum chemical , quantum , absolute deviation , computational chemistry , quantum mechanics , inorganic chemistry , organic chemistry , molecule , physics , statistics , mathematics
For the purpose of designing new functional super‐electron donors (SEDs), the structure and stability of analogous tetrathiafulvalene (TTF) compounds are investigated and compared with those of the parent TTF by quantum chemistry calculations. Density functional theory (DFT) method B3LYP in combination with the polarized continuum model (PCM) is employed to compute the standard redox potentials ( $E_{{\rm redox}}^{\rm o} $ ) of about 80 neutral organic SEDs in acetonitrile. Theoretical models are evaluated through correlation with 40 available experimental data. Excellent agreement between the theoretical predictions and experimental data is found with a mean absolute deviation of 0.08 V. Furthermore, we designed new species related to tetraazafulvalene (TAF) and evaluated their redox potential in search of new SEDs. Copyright © 2009 John Wiley & Sons, Ltd.