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dc.contributor.author
Tucceri, Maria Eugenia  
dc.contributor.author
Badenes, Maria Paula  
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Cobos, Carlos Jorge  
dc.date.available
2016-04-21T18:33:15Z  
dc.date.issued
2013-09  
dc.identifier.citation
Tucceri, Maria Eugenia; Badenes, Maria Paula; Cobos, Carlos Jorge; Quantum Chemical and Kinetics Study of the Thermal Gas Phase Decomposition of 2-Chloropropene; American Chemical Society; Journal Of Physical Chemistry A; 117; 40; 9-2013; 10218-10227  
dc.identifier.issn
1089-5639  
dc.identifier.uri
http://hdl.handle.net/11336/5320  
dc.description.abstract
A detailed theoretical study of the kinetics of the thermal decomposition of 2-chloropropene over the 600–1400 K temperature range has been done. The reaction takes place through the elimination of HCl with the concomitant formation of propyne or allene products. Relevant molecular properties of the reactant and transition states were calculated for each reaction channel at 14 levels of theory. From information provided by the BMK, MPWB1K, BB1K, M05-2X, and M06-2X functionals, specific for chemical kinetics studies, high-pressure limit rate coefficients of (5.8 ± 1.0) × 1014 exp[−(67.8 ± 0.4 kcal mol–1)/RT] s–1 and (1.1 ± 0.2) × 1014 exp[−(66.8 ± 0.5 kcal mol–1)/RT] s–1 were obtained for the propyne and allene channels, respectively. The pressure effect over the reaction was analyzed through the calculation of the low-pressure limit rate coefficients and falloff curves. An analysis of the branching ratio between the two channels as a function of pressure and temperature, based on these results and on computed specific rate coefficients, show that the propyne forming channel is predominant.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
2-Chloropropene  
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Thermal Decomposition  
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Kinetics  
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Quantum-Chemical Calculations  
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Físico-Química, Ciencia de los Polímeros, Electroquímica  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Quantum Chemical and Kinetics Study of the Thermal Gas Phase Decomposition of 2-Chloropropene  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2016-05-06 15:52:43.262787-03  
dc.journal.volume
117  
dc.journal.number
40  
dc.journal.pagination
10218-10227  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington  
dc.description.fil
Fil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina  
dc.description.fil
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina  
dc.description.fil
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina  
dc.journal.title
Journal Of Physical Chemistry A  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/pmid/24032406  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp406931q  
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info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp406931q  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp406931q