Theoretical study of the effect of ethynyl group on the structure and electrical properties of phenyl-thiadiazole systems as precursors of electron-conducting materials

Journal of Chemical Physics

Volumn 130, Issue 23, 2009, Pages

  Granadino Roldán, Joś M ^a   Garzón, Andŕs ^a   García, Gregorio ^a   Peña Ruiz, Tomás ^a   Fernández Liencres, M Paz ^a   Navarro, Amparo ^a   Fernández Gómez, Manuel ^a  

^a Universidad de Jan   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; BUILDING BLOCK; COMPARATIVE STUDIES; CONDUCTING MATERIALS; ELECTRIC CONDUCTING; ELECTRICAL CONDUCTIVITY; ELECTRICAL PROPERTY; ELECTRONIC TRANSITION; ETHYNYL; EXPERIMENTAL VALUES; HARTREE-FOCK; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMO-LUMO GAPS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLLER-PLESSET; PHENYLETHYNYL; PLANARITY; POLARIZABLE CONTINUUM MODEL; POLYMER MATERIALS; SOLUTION PHASIS; SOLVENT EFFECTS; STERIC HINDRANCES; THEORETICAL STUDY; THIADIAZOLE;

BUILDING MATERIALS; CHEMICAL REACTIONS; CONTINUUM MECHANICS; ELECTRIC CONDUCTIVITY; ETHANOL; MOLECULAR MODELING; MOLECULAR ORBITALS;

ORGANIC SOLVENTS;

EID: 67649083714     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3149856     Document Type: Article

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