PMID- 20380413
OWN - NLM
STAT- MEDLINE
DCOM- 20100624
LR  - 20121115
IS  - 0013-936X (Print)
IS  - 0013-936X (Linking)
VI  - 44
IP  - 9
DP  - 2010 May 1
TI  - Quantum chemical and kinetic study on dioxin formation from the 2,4,6-TCP and 
      2,4-DCP precursors.
PG  - 3395-403
LID - 10.1021/es1004285 [doi]
AB  - This study focuses on the homogeneous gas-phase formation of polychlorinated 
      dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) from the 
      2,4,6-trichlorophenol (2,4,6-TCP) and 2,4-dichlorophenol (2,4-DCP) precursors, 
      which were found both in the gas phase and in the fly ash samples as the 
      dominating chlorophenol congeners in municipal waste incinerators (MWIs). 
      Molecular orbital theory calculations have been performed for the formation 
      mechanism. The geometrical parameters and vibrational frequencies of all the 
      stationary points were calculated at the MPWB1K level with the 6-31+G(d,p) basis 
      set. Single-point energy calculations were carried out at the 
      MPWB1K/6-311+G(3df,2p) level of theory. Canonical variational transition-state 
      (CVT) theory with small curvature tunneling (SCT) contribution was used to 
      predict the rate constants of crucial elementary steps over the temperature range 
      of interest (600-1200 K). The rate-temperature formulas were fitted for the first 
      time. The pre-exponential factor, the activation energy, and the rate constants 
      are reported. This study shows that at least one chlorine substituent in the 
      ortho position is needed for the formation of PCDDs from the condensation of 
      chlorophenols. The results presented here should help to clarify and detail the 
      formation mechanism of PCDD/PCDFs (PCDD/Fs for short) from chlorophenol 
      precursors in real waste combustion.
FAU - Zhang, Qingzhu
AU  - Zhang Q
AD  - Environment Research Institute, Shandong University, Jinan 250100, PR China. 
      zqz@sdu.edu.cn
FAU - Yu, Wanni
AU  - Yu W
FAU - Zhang, Ruixue
AU  - Zhang R
FAU - Zhou, Qin
AU  - Zhou Q
FAU - Gao, Rui
AU  - Gao R
FAU - Wang, Wenxing
AU  - Wang W
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - Environ Sci Technol
JT  - Environmental science & technology
JID - 0213155
RN  - 0 (Chlorophenols)
RN  - 0 (Coal Ash)
RN  - 0 (Dioxins)
RN  - 0 (Environmental Pollutants)
RN  - 0 (Particulate Matter)
RN  - 7440-44-0 (Carbon)
RN  - MHS8C5BAUZ (2,4,6-trichlorophenol)
RN  - R669TG1950 (2,4-dichlorophenol)
SB  - IM
MH  - Carbon
MH  - Chemistry/methods
MH  - Chlorophenols/*chemistry
MH  - Coal Ash
MH  - Dioxins/*chemistry
MH  - Environmental Pollutants
MH  - Kinetics
MH  - Models, Chemical
MH  - Particulate Matter
MH  - Quantum Theory
MH  - Refuse Disposal
MH  - Software
MH  - Temperature
EDAT- 2010/04/13 06:00
MHDA- 2010/06/25 06:00
CRDT- 2010/04/13 06:00
PHST- 2010/04/13 06:00 [entrez]
PHST- 2010/04/13 06:00 [pubmed]
PHST- 2010/06/25 06:00 [medline]
AID - 10.1021/es1004285 [doi]
PST - ppublish
SO  - Environ Sci Technol. 2010 May 1;44(9):3395-403. doi: 10.1021/es1004285.