Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason

Journal of Physical Chemistry A

Volumn 116, Issue 43, 2012, Pages 10629-10637

  Renz, Manuel ^a   Kaupp, Martin ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOL SOLVENT; CHARGE LOCALIZATION; CLASS II; COMPUTATIONAL EFFORT; COMPUTATIONAL PROTOCOLS; COMPUTATIONAL STUDIES; CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS; DENSITY-FUNCTIONAL APPROACH; ELECTRON-TRANSFER; EXACT EXCHANGE; GASPHASE; HYBRID FUNCTIONALS; HYDROGEN-BONDING EFFECTS; HYPERFINE COUPLING; INTERVALENCE CHARGE-TRANSFER; MIXED VALENCE; MOLECULAR DYNAMICS SIMULATIONS; NON-POLAR SOLVENTS; POLAR APROTIC SOLVENT; RADICAL ANIONS; SOLVENT EFFECTS; SOLVENT MIXTURES; SOLVENT MODEL; STRUCTURE OPTIMIZATION; SYMMETRY-BREAKING;

C (PROGRAMMING LANGUAGE); CHARGE TRANSFER; HYDROGEN BONDS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; SOLVENTS; STRUCTURAL OPTIMIZATION; THERMIONIC EMISSION;

NEGATIVE IONS;

EID: 84868253511     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp308294r     Document Type: Article

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