The comparative investigation on the optical properties and electronic structures of the alkoxy-tuned 1,3,4-oxadiazole derivatives

Materials Chemistry and Physics

Volumn 119, Issue 1-2, 2010, Pages 243-248

  Zhang, Peng ^a   Tang, Benchen ^b   Tian, Wenjing ^b   Yang, Bing ^b   Li, Min ^b  

^a SOUTHWEST UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

Electronic structures; Oxadiazole derivatives; TD DFT

Indexed keywords

4-METHYLPHENYL; ALKOXY GROUP; ALKOXY SUBSTITUENTS; ALKOXYPHENYL; BENZENE RING; CONJUGATED CHAIN; CONTOUR PLOT; DFT METHOD; DIFFERENT EFFECTS; DIFFERENTIAL PULSE; DIHEDRAL ANGLES; ELECTRON DENSITIES; ELECTRON-DONATING ABILITY; EXCITATION BANDS; EXCITATION SPECTRUM; EXPERIMENTAL METHODS; FRONTIER ORBITALS; INCREASING EFFECT; MODEL COMPOUND; OPTIMIZED STRUCTURES; OXADIAZOLE DERIVATIVES; OXADIAZOLE RINGS; OXADIAZOLES; QUANTUM CALCULATION; RED-SHIFTED; SPECTRAL PROPERTIES; TD-DFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION; AROMATIC COMPOUNDS; BENZENE; BOND LENGTH; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EXCITED STATES; OPTICAL PROPERTIES; ORGANIC POLYMERS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 70350582790     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2009.08.053     Document Type: Article

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