Theoretical investigation on the geometries and electronic properties of thiophene ring-containing compounds: Monomer, oligomer and polymer

Molecular Simulation

Volumn 35, Issue 15, 2009, Pages 1279-1287

  Fu, Yangwu ^a,b,c   Li, Ming ^a   Shen, Wei ^a  

^a SOUTHWEST UNIVERSITY   (China)

^b CHONGQING THREE GORGES UNIVERSITY   (China)

^c SICHUAN UNIVERSITY   (China)

Author keywords

Bicyclic non classical thiophene; DFT; Effective mass; Electronic properties

Indexed keywords

BAND GAPS; BICYCLIC NON-CLASSICAL THIOPHENE; BOND CRITICAL POINTS; BOND LENGTH ALTERNATION; BUILDING BLOCKES; CHAIN ELONGATION; CONDUCTION PROPERTIES; CONJUGATED OLIGOMER; DENSITY-OF-STATES ANALYSIS; DFT; DIHEDRAL ANGLES; EFFECTIVE MASS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MAIN CHAINS; NUCLEUS-INDEPENDENT CHEMICAL SHIFTS; THEORETICAL INVESTIGATIONS; THIOPHENE RING; WIBERG BONDS;

BOND LENGTH; EQUATIONS OF STATE; MOLECULAR MODELING; MOLECULAR ORBITALS; OLIGOMERS; ORGANIC POLYMERS; POLYMERS; PROBABILITY DENSITY FUNCTION; THIOPHENE;

ELECTRONIC PROPERTIES;

EID: 70449107602     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020902918706     Document Type: Article

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