Thermodynamic properties of polybrominated dibenzo-p-dioxins and dibenzofurans calculated by density functional theory

Materials Transactions

Volumn 44, Issue 5, 2003, Pages 1004-1013

  Li, Xian Wei ^a   Shibata, Etsuro ^a   Nakamura, Takashi ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Density functional theory (DFT); Enthalpy of formation; Entropy; Gibbs energy of formation; Heat capacity; Polybrominated dibenzo p dioxins (PBDDs); Polybrominated dibenzofurans (PBDFs); Thermodynamics

Indexed keywords

ENTHALPY; GIBBS FREE ENERGY; SUBSTITUTION REACTIONS; THERMODYNAMICS; TOXIC MATERIALS;

DENSITY FUNCTIONAL THEORY;

AROMATIC HYDROCARBONS;

EID: 0038458358     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.44.1004     Document Type: Article

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