The effect of β-saturated pyrrolic rings on the electronic structures and aromaticity of magnesium porphyrin derivatives: A density functional study

Journal of Molecular Graphics and Modelling

Volumn 30, Issue , 2011, Pages 15-23

  Wan, Liang ^a   Qi, Dongdong ^a   Zhang, Yuexing ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Aromaticity; Density functional theory; Electronic structure; Magnesium porphyrin; Saturated pyrrolic rings

Indexed keywords

AROMATIZATION; CHEMICAL STABILITY; CHLOROPHYLL; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENERGY ABSORPTION; HYDROGENATION; MAGNESIUM; MOLECULAR ORBITALS; PORPHYRINS;

AROMATICITIES; BACTERIOCHLOROPHYLLS; DENSITY-FUNCTIONAL STUDY; ELECTRONIC ABSORPTION SPECTRA; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MAGNESIUM PORPHYRINS; PYRROLIC;

DENSITY FUNCTIONAL THEORY;

BACTERIOCHLOROPHYLL; BETA SATURATED PYRROLIC RING; CHLOROPHYLL A; MAGNESIUM; MAGNESIUM PORPHYRIN; METALLOPORPHYRIN; PORPHYRIN DERIVATIVE; PYRROLE; TETRAPYRROLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY ABSORPTION; HYDROGENATION; MAGNETISM; PRIORITY JOURNAL; SUNLIGHT;

EID: 81855221966     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.05.003     Document Type: Article

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