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dc.contributor.author
Fioressi, Silvina Ethel
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dc.contributor.author
Bacelo, Daniel Enrique
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dc.date.available
2020-09-15T20:36:57Z
dc.date.issued
2016-03
dc.identifier.citation
Fioressi, Silvina Ethel; Bacelo, Daniel Enrique; Structures and vibrational spectra of nitro-benzo[a]pyrene and nitro-benzo[e]pyrene isomers: a density functional study; International Knowledge Press; Journal of Applied Chemical Science International; 5; 3; 3-2016; 153-163
dc.identifier.issn
2395-3705
dc.identifier.uri
http://hdl.handle.net/11336/114048
dc.description.abstract
Toxicity and reactivity of nitro polycyclics have been correlated with their molecular structure and electronic properties, in particular with the nitro substituent orientation. Experimental data are scarce for mononitro derivatives of benzo[a]pyrene (BaP) and benzo[e]pyrene (BeP), so density functional B3LYP/6-311++G(d,p) calculations have been performed on all of the isomers of nitro-BaP and nitro-BeP in their singlet and triplet states. The most stable configurations are planar ones in which NO2 interacts with the aromatic π-electron system, although the majority of structures are non-planar. Nitro substitution in the bay region of both BaP and BeP results in two stable singlet structures with very different geometries; the higher energy states show a strong O–C interaction that induces sp3 hybridization in the aromatic carbon atom. The calculated IR spectra display differences between planar and non-planar structures that can be used to predict the nitro group orientation and thereby the potential toxicity of each isomer.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
International Knowledge Press
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Benzo[a]pyrene
dc.subject
Benzo[e]pyrene
dc.subject
nitro-aromatic
dc.subject
toxicity prediction
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Structures and vibrational spectra of nitro-benzo[a]pyrene and nitro-benzo[e]pyrene isomers: a density functional study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-09-11T18:49:48Z
dc.identifier.eissn
2395-3713
dc.journal.volume
5
dc.journal.number
3
dc.journal.pagination
153-163
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Manchester
dc.description.fil
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal of Applied Chemical Science International
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.ikprress.org/index.php/JACSI/article/view/3818
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