Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: Comparison of semiempirical, Ab initio, and density functional results

Journal of Computational Chemistry

Volumn 25, Issue 1, 2004, Pages 123-138

  Linnanto, Juha ^a   Korppi Tommola, Jouko ^a  

^a UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

Ab initio; Bacteriochlorophyll; Chlorophyll; CI; DFT; Porphyrin; Semiempirical; Solvent complex

Indexed keywords

CHLOROPHYLL; CHROMOPHORES; CRYSTAL STRUCTURE; ELECTRONIC PROPERTIES; MATHEMATICAL MODELS; NUMERICAL ANALYSIS; OPTIMIZATION; PHOTOSYNTHESIS; PORPHYRINS; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS;

BACTERIOCHLOROPHYLL; TRANSITION ENERGIES;

MOLECULAR ORIENTATION;

BACTERIOCHLOROPHYLL; CHLOROPHYLL; MAGNESIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; STRUCTURE ACTIVITY RELATION;

BACTERIOCHLOROPHYLLS; CHLOROPHYLL; MAGNESIUM; MODELS, MOLECULAR; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0348170964     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10344     Document Type: Article

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