Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

Journal of Molecular Modeling

Volumn 19, Issue 7, 2013, Pages 2845-2848

  Méndez Hernández, Dalvin D ^a   Tarakeshwar, Pilarisetty ^a   Gust, Devens ^a   Moore, Thomas A ^a   Moore, Ana L ^a   Mujica, Vladimiro ^a  

^a ARIZONA STATE UNIVERSITY   (United States)

Author keywords

HOMO; Linear correlation; LUMO; Oxidation; Reduction

Indexed keywords

POLYCYCLIC AROMATIC HYDROCARBON;

ACCURACY; CALCULATION; CONFERENCE PAPER; CORRELATION ANALYSIS; COST; DENSITY FUNCTIONAL THEORY; ENERGY; OXIDATION REDUCTION POTENTIAL; PRIORITY JOURNAL; QUANTUM MECHANICS; THERMODYNAMICS;

MODELS, THEORETICAL; OXIDATION-REDUCTION; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTUM THEORY; THERMODYNAMICS;

EID: 84879788532     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1694-7     Document Type: Conference Paper

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