Electron affinities of p-benzoquinone, p-benzoquinone imine and p-benzoquinone diimine, and spin densities of their p-benzosemiquinones computed by several quantum chemical models

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 4, 1997, Pages 345-356

  Mariam, Yitbarek H ^a   Chantranupong, Lek ^a  

^a CLARK ATLANTA UNIVERSITY   (United States)

Author keywords

5 Iminodaunomycin; Adiabatic electron affinities; Anthracyclines; B3LYP; Density functional method (DFT); Hybrid Hartree Fock density functional; p Benzoquinone; p Benzoquinone imine; p Benzosemiquinone radicals; Spin densities

Indexed keywords

DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

5-IMINODAUNOMYCIN; ADIABATIC ELECTRON AFFINITY; ANTHRACYCLINES; B3LYP; DENSITY FUNCTIONAL METHOD; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; HARTREE-FOCK; HYBRID HARTREE-FOCK/DENSITY FUNCTIONAL; P-BENZOQUINONE; P-BENZOQUINONE IMINE; P-BENZOSEMIQUINONE RADICAL; SPIN DENSITIES;

ELECTRONS;

1,4 BENZOQUINONEIMINE; 1,4-BENZOQUINONEIMINE; BENZOQUINONE; BENZOQUINONE DERIVATIVE; IMINE;

ARTICLE; CALORIMETRY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

BENZOQUINONES; CALORIMETRY; COMPUTER SIMULATION; IMINES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS;

EID: 0031183670     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007903612053     Document Type: Article

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