A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanics

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 226-239

  Phillips, Kathy L ^a   Sandler, Stanley I ^a   Chiu, Pei C ^b  

^a Institute University of Delaware Newark   (United States)

^b DUPONT COMPANY   (United States)

Author keywords

electron affinity; nitroaromatic compounds; one electron reduction potential; quantum mechanics; solvation

Indexed keywords

ADIABATIC ELECTRON AFFINITY; DENSITY-FUNCTIONAL CALCULATIONS; EMPIRICAL CORRELATIONS; ENVIRONMENTAL CONTAMINANT; ENVIRONMENTAL FATE; GASPHASE; LINEAR CORRELATION; MEAN ABSOLUTE DEVIATIONS; NITROAROMATIC COMPOUND; ONE-ELECTRON REDUCTION POTENTIALS; PHASE CALCULATION; QUANTUM MECHANICS;

AROMATIC COMPOUNDS; ELECTRONS; ERRORS; FORECASTING; MECHANICS; QUANTUM THEORY; SOLVATION; SYSTEMATIC ERRORS;

ELECTRON AFFINITY;

AROMATIC HYDROCARBON; NITRO DERIVATIVE;

ARTICLE; CHEMISTRY; ELECTRON; GAS; OXIDATION REDUCTION REACTION; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; GASES; HYDROCARBONS, AROMATIC; NITRO COMPOUNDS; OXIDATION-REDUCTION; QUANTUM THEORY; THERMODYNAMICS;

EID: 77957350575     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21608     Document Type: Article

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