Comparison of different theory models and basis sets in calculations of TPOP24N-oxide geometry and geometries of meso-tetraphenyl chlorin N-oxide regioisomers

Bulletin of the Korean Chemical Society

Volumn 33, Issue 9, 2012, Pages 2861-2866

  Choe, Sang Joon ^a  

^a Inje University   (South Korea)

Author keywords

Chlorin N oxide; DFT; Geometry effects; Oxoporphyrin N oxide regioisomers

Indexed keywords

BASIS SETS; CHLORINS; DENSITY-FUNCTIONAL METHODS; DFT; DFT METHOD; GEOMETRY EFFECTS; MACROCYCLES; MOLECULAR GEOMETRIES; N-OXIDATION; N-OXIDES; REGIOISOMERS; RELATIVE ENERGIES; SINGLE-POINT CALCULATIONS; THEORY MODEL; VARIOUS DENSITIES;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY;

GEOMETRY;

EID: 84866376708     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2012.33.9.2861     Document Type: Article

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