Structures and properties of metal-free and magnesium tetrathieno[2,3-b] porphyrazine investigated using Density functional theory

Science China Chemistry

Volumn 53, Issue 8, 2010, Pages 1746-1753

  Wang, Xue ^a   Sun, Gang ^a   Sun, Shiling ^a   Liu, Chunguang ^a   Qiu, Yongqing ^a   Fu, Qiang ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

DFT method; IR spectra; Molecular structure; Tetrathieno 2,3 b porphyrazine; UV vis spectra

Indexed keywords

ATOMIC CHARGE; B3LYP METHOD; BASIS SETS; BLUE SHIFT; DFT METHOD; ELECTRON-DONATING; GEOMETRICAL STRUCTURE; HETEROCYCLES; HOMO-LUMO GAPS; IR SPECTRUM; NORMAL COORDINATE; ORBITALS; PORPHYRAZINES; Q BANDS; RED SHIFT; SUBSTITUENT EFFECT; SULFUR ATOMS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV-VIS SPECTRA; VIBRATION MODES;

ATOMIC SPECTROSCOPY; ATOMS; CHEMICAL BONDS; MAGNESIUM; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; SULFUR; THIOPHENE; VIBRATION ANALYSIS;

DENSITY FUNCTIONAL THEORY;

EID: 77957991188     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-010-4045-5     Document Type: Article

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