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dc.contributor.author
Espinosa Manrique, Wilfred Edilberto
dc.contributor.author
Badenes, Maria Paula
dc.contributor.author
Tucceri, Maria Eugenia
dc.date.available
2023-12-06T11:14:46Z
dc.date.issued
2023-09
dc.identifier.citation
Espinosa Manrique, Wilfred Edilberto; Badenes, Maria Paula; Tucceri, Maria Eugenia; A computational study of the conformational stability, vibrational spectra, and thermochemical properties of 2,6-dichlorobenzamide, 2-(trifluoromethyl)benzamide, 2-(trifluoromethyl)benzoic acid, and 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid; Oldenbourg Verlag; Zeitschrift für Physikalische Chemie; 237; 10; 9-2023; 1575-1616
dc.identifier.issn
0942-9352
dc.identifier.uri
http://hdl.handle.net/11336/219417
dc.description.abstract
2,6-Dichlorobenzamide (BAM), 2-(trifluoromethyl)benzamide (TBAM), 2-(trifluoromethyl)benzoic acid (TBA), and 3-chloro-5-(trifluoromethyl)pyridine2-carboxylic acid (PCA) are degradation by-products of fluopicolide and fluopyram fungicides. In this work, a detailed theoretical study of their different molecular, spectroscopic and thermochemical properties was carried out with different formulations of the density functional theory and high-level model chemistries. The mean values of −146.0 ± 6.3, −763.2 ± 6.3, −949.0 ± 6.3, and −919.4 ± 6.3 kJ mol−1 for the standard enthalpies of formation of BAM, TBAM, TBA and PCA, respectively, were derived for the first time at the G3MP2//DFT and G4MP2//DFT levels of theory (DFT = B3LYP, BMK, and B98). Additionally, a good agreement between formation enthalpies derived from isodesmic reaction approach and from Benson’s group additivity method was obtained.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Oldenbourg Verlag
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
2,6-DICHLOROBENZAMIDE
dc.subject
CHLORINATED PESTICIDE
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DEGRADATION BY-PRODUCTS
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FLUORINATED PESTICIDE
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FUNGICIDE
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QUANTUM-CHEMICAL CALCULATIONS
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2-(TRIFLUOROMETHYL)BENZAMIDE
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2-(TRIFLUOROMETHYL)BENZOIC ACID
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3-CHLORO
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5-(TRIFLUOROMETHYL)PYRIDINE
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2-CARBOXYLIC ACID
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A computational study of the conformational stability, vibrational spectra, and thermochemical properties of 2,6-dichlorobenzamide, 2-(trifluoromethyl)benzamide, 2-(trifluoromethyl)benzoic acid, and 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-11-28T14:31:18Z
dc.journal.volume
237
dc.journal.number
10
dc.journal.pagination
1575-1616
dc.journal.pais
Alemania
dc.journal.ciudad
Munich
dc.description.fil
Fil: Espinosa Manrique, Wilfred Edilberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Badenes, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Tucceri, Maria Eugenia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
Zeitschrift für Physikalische Chemie
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/document/doi/10.1515/zpch-2023-0204/html
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1515/zpch-2023-0204
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