Photodegradation of pentachlorophenol and its degradation pathways predicted using density functional theory

Chemosphere

Volumn 61, Issue 3, 2005, Pages 341-346

  Suegara, Junya ^a   Lee, Byung Dae ^b   Espino, Maria P ^c   Nakai, Satoshi ^d   Hosomi, Masaaki ^d  

^a Kanagawa Prefectural Government   (Japan)

^b Uiduk University   (South Korea)

^c University of the Philippines Diliman   (Philippines)

^d TOKYO UNIVERSITY OF AGRICULTURE AND TECHNOLOGY   (Japan)

Author keywords

Chlorine balance; Dechlorination pathway; Density functional theory; Gaussian; Pentachlorophenol

Indexed keywords

CALCULATIONS; DECHLORINATION; PHENOLS; PROBABILITY DENSITY FUNCTION;

CHLORINE BALANCE; DECHLORINATION PATHWAY; DENSITY FUNCTIONAL THEORY; GAUSSIAN; PENTACHLOROPHENOL;

PHOTODEGRADATION;

2,3,4,6 TETRACHLOROPHENOL; 2,3,5,6 TETRACHLOROPHENOL; 2,5 DICHLOROPHENOL; CHLORINE; PENTACHLOROPHENOL; PHENOL DERIVATIVE; UNCLASSIFIED DRUG;

PHOTODEGRADATION;

ARTICLE; DECHLORINATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION CONSTANT; MATHEMATICAL MODEL; MINERALIZATION; ORGANIC POLLUTION; PHOTODEGRADATION; POLLUTION MONITORING; THEORETICAL MODEL; ULTRAVIOLET IRRADIATION;

EID: 25144458590     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2005.02.090     Document Type: Article

References (14)

1. N. Akai, S. Kudoh, M. Takayanagi, and M. Nakata Photoreaction mechanisms of 2-chlorophenol and its multiple chloro-substituted derivatives studied by low-temperature matrix-isolation infrared spectroscopy and density-functional- theory calculations J. Photochem. Photobiol. A: Chem. 146 2001 49 57
2. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople Gaussian 98 2001 Gaussian Inc. Pittsburgh PA
3. J. Hong, D.-G. Kim, C. Cheong, S.-Y. Jung, M.-R. Yoo, K.-J. Kim, T.-K. Kim, and Y.-C. Park Identification of photolytical transformation products of pentachlorophenol in water Anal. Sci. 16 2000 621 626
4. M. Hosomi Approve of POPs treaty (Stockholm treaty) and problem in the future Yousuitohaisui 44 3 2002 219 225 (in Japanese)
5. C. Lee, W. Yang, and R.G. Parr Development of the Colle-Salvetti conelation energy formula into a functional of the electron density Phys. Rev. B 37 1988 785 789
6. M. Llompart, M. Lores, M. Lourido, L. Sanchez-Prado, and R. Cela On-fiber photodegradation after solid-phase microextraction of p,p′-DDT and two of its major photoproducts, p,p′-DDE and p,p′-DDD J. Chromatogr. 985 1-2 2003 175 183
7. Ministry of Agriculture, Forestry, and Fisheries of Japan, 2002. Current approach of POPs measures. The Third POPs discussion material III-1 (in Japanese).
8. Ministry of environment of Japan, 2000. Endocrine disrupters strategy plan SPEED '98 (in Japanese).
9. K. Munakata, and M. Kuwahira Photochemical degradation products of pentachlorophenol Residue Rev. 25 1969 13 23
10. R.S. Ray, S.K. Singh, R.K. Hans, and P.C. Joshi Identification of new photoreduction products of pentachlorophenol J. Environ. Monitor. 2002 449 451
11. S.S. Shim, and K. Kawamoto Enzyme production activity of phanerochaete chrysosporium and degradation of pentachlorophenol in a bioreactor Water Res. 36 18 2002 4445 4454
12. M. Takeuchi, K. Tsuchiya, K. Hatanak, A. Kitajima, K. Harada, and T. Hirashima Decomposition properties of chlorinated benzene and T4CDD by electron beam radiation Haikibutsugakaironbunshi 14 2 2002 109 115 (in Japanese)
13. M.A. Tiirola, M.S. Kulomaa, M.K. Maennistoe, and J.A. Puhakka Isolation and characterization of Novosphingobium sp. strain MT1, a dominant polychlorophenol-degrading strain in a groundwater bioremediation system Appl. Environ. Microbiol. 38 1 2002 173 180
14. K. Urano Environmental pollution by herbicide CNP Suidogyokaizashi 63 11 1994 14 27 (in Japanese)