Effects of excited-state structures and properties on photochemical degradation of polybrominated diphenyl ethers: A TDDFT study

Chemosphere

Volumn 88, Issue 1, 2012, Pages 33-38

  Wang, Se ^a   Hao, Ce ^a   Gao, Zhanxian ^a   Chen, Jingwen ^a   Qiu, Jieshan ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Excited state; Photochemical degradation; Photoreactivity; Polybrominated diphenyl ethers; TDDFT

Indexed keywords

BROMINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; ETHERS; GROUND STATE; ORGANIC POLLUTANTS; PHOTOREACTIVITY;

ELECTRONICALLY EXCITED STATE; EXCITED STATE STRUCTURES; PHOTOCHEMICAL DEGRADATION; POLYBROMINATED DIPHENYL ETHER (PBDES); STRUCTURES AND PROPERTIES; TDDFT; THEORETICAL CALCULATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EXCITED STATES;

BROMINE; CARBON; POLYBROMINATED DIPHENYL ETHER;

CHEMICAL BONDING; GEOMETRY; PBDE; PHOTOCHEMISTRY; PHOTODEGRADATION; TIME DEPENDENT BEHAVIOR;

ARTICLE; CHEMICAL BOND; CONTROLLED STUDY; DEBROMINATION; DENSITY FUNCTIONAL THEORY; ELECTRON; PHASE TRANSITION; PHOTOCHEMISTRY; PHOTODEGRADATION; PHOTOREACTIVITY;

EID: 84862823080     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2012.02.043     Document Type: Article

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