Ab initio and density functional study of electrical and thermochemical properties of mono-, di-, tri-, and tetrafluoropyrroles and their cations and anions

Journal of Molecular Structure: THEOCHEM

Volumn 713, Issue 1-3, 2005, Pages 43-49

  Sabzyan, Hassan ^a   Omrani, Abdollah ^b  

^a UNIVERSITY OF ISFAHAN   (Iran)

^b UNIVERSITY OF MAZANDARAN   (Iran)

Author keywords

Conductive polymer; DFT B3LYP; Fluoropyrroles; HOMO LUMO gap

Indexed keywords

ANION; CATION; PYRROLE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; GEOMETRY; MATHEMATICAL ANALYSIS; POLARIZATION; QUANTUM MECHANICS; ROOM TEMPERATURE;

EID: 10644233957     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.09.050     Document Type: Article

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