Molecular geometries and electronic structures of methyl pyropheophorbide-a and (cationic) tropolonyl methyl pyropheophorbides: DFT calculation

Bulletin of the Korean Chemical Society

Volumn 30, Issue 1, 2009, Pages 205-213

  Kim, Na Ri ^a   Kim, Sujin ^a   Kim, Jin Dong ^a   Huh, Do Sung ^a   Shim, Young Key ^b   Choe, Sang Joon ^a  

^a Inje University   (South Korea)

^b Inje University   (United States)

Author keywords

Cationic tropolonyl methyl pyropheophorbides; DFT; Photodynamic therapy (PDT); Tropolonyl methyl pyropheophorbides

Indexed keywords

ELECTRONIC STRUCTURE; ENERGY GAP; MOLECULAR ORBITALS; PHOTODYNAMIC THERAPY; PHOTOSENSITIZERS; STRUCTURAL OPTIMIZATION;

CATIONIC TROPOLONYL METHYL PYROPHEOPHORBIDES; ELECTRONIC STRUCTURE CALCULATIONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOCAL SPIN DENSITY APPROXIMATION; LOWEST UNOCCUPIED MOLECULAR ORBITAL; PHOTODYNAMIC THERAPY (PDT); STRUCTURAL DECOMPOSITION; TROPOLONYL METHYL PYROPHEOPHORBIDES;

DYES;

EID: 60149103656     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2009.30.1.205     Document Type: Article

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