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- PMID: 16866419
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Article: A theoretical study of the mechanism of the water-catalyzed HCl elimination reactions of CHXCl(OH) (X = H, Cl) and HClCO in the gas phase and in aqueous solution
Title | A theoretical study of the mechanism of the water-catalyzed HCl elimination reactions of CHXCl(OH) (X = H, Cl) and HClCO in the gas phase and in aqueous solution |
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Authors | |
Issue Date | 2005 |
Publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca |
Citation | Journal Of Physical Chemistry A, 2005, v. 109 n. 42, p. 9653-9673 How to Cite? |
Abstract | A systematic ab initio investigation of the water-assisted decomposition of chloromethanol, dichloromethanol, and formyl chloride as a function of the number of water molecules (up to six) building up the solvation shell is presented. The decomposition reactions of the chlorinated methanols and formyl chloride are accelerated substantially as the reaction system involves additional explicit coordination of water molecules. Rate constants for the decomposition of chlorinated methanols and formyl chloride were found to be in reasonable agreement with previous experimental observations of aqueous phase decomposition reactions of dichloromethanol [CHCl 2-(OH)] and formyl chloride. For example, using the calculated activation free energies in conjunction with the stabilization free energies from the ab initio calculations, the rate constant was predicted to be 1.2-1.5 × 10 4 s -1 for the decomposition of formyl chloride in aqueous solution. This is in good agreement with the experimental rate constant of about 10 4 s -1 reported in the literature. The mechanism for the water catalysis of the decomposition reactions as well as probable implications for the decomposition of these chlorinated methanol compounds and formaldehydes in the natural environment and as intermediates in advanced oxidation processes are briefly discussed. © 2005 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/167967 |
ISSN | 2023 Impact Factor: 2.7 2023 SCImago Journal Rankings: 0.604 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Phillips, DL | en_US |
dc.contributor.author | Zhao, C | en_US |
dc.contributor.author | Wang, D | en_US |
dc.date.accessioned | 2012-10-08T03:13:32Z | - |
dc.date.available | 2012-10-08T03:13:32Z | - |
dc.date.issued | 2005 | en_US |
dc.identifier.citation | Journal Of Physical Chemistry A, 2005, v. 109 n. 42, p. 9653-9673 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167967 | - |
dc.description.abstract | A systematic ab initio investigation of the water-assisted decomposition of chloromethanol, dichloromethanol, and formyl chloride as a function of the number of water molecules (up to six) building up the solvation shell is presented. The decomposition reactions of the chlorinated methanols and formyl chloride are accelerated substantially as the reaction system involves additional explicit coordination of water molecules. Rate constants for the decomposition of chlorinated methanols and formyl chloride were found to be in reasonable agreement with previous experimental observations of aqueous phase decomposition reactions of dichloromethanol [CHCl 2-(OH)] and formyl chloride. For example, using the calculated activation free energies in conjunction with the stabilization free energies from the ab initio calculations, the rate constant was predicted to be 1.2-1.5 × 10 4 s -1 for the decomposition of formyl chloride in aqueous solution. This is in good agreement with the experimental rate constant of about 10 4 s -1 reported in the literature. The mechanism for the water catalysis of the decomposition reactions as well as probable implications for the decomposition of these chlorinated methanol compounds and formaldehydes in the natural environment and as intermediates in advanced oxidation processes are briefly discussed. © 2005 American Chemical Society. | en_US |
dc.language | eng | en_US |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca | en_US |
dc.relation.ispartof | Journal of Physical Chemistry A | en_US |
dc.title | A theoretical study of the mechanism of the water-catalyzed HCl elimination reactions of CHXCl(OH) (X = H, Cl) and HClCO in the gas phase and in aqueous solution | en_US |
dc.type | Article | en_US |
dc.identifier.email | Phillips, DL:phillips@hku.hk | en_US |
dc.identifier.authority | Phillips, DL=rp00770 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1021/jp053015y | en_US |
dc.identifier.pmid | 16866419 | - |
dc.identifier.scopus | eid_2-s2.0-27744537957 | en_US |
dc.identifier.hkuros | 116999 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-27744537957&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 109 | en_US |
dc.identifier.issue | 42 | en_US |
dc.identifier.spage | 9653 | en_US |
dc.identifier.epage | 9673 | en_US |
dc.identifier.isi | WOS:000232857300036 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | en_US |
dc.identifier.scopusauthorid | Zhao, C=7403563836 | en_US |
dc.identifier.scopusauthorid | Wang, D=7407071795 | en_US |
dc.identifier.issnl | 1089-5639 | - |