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Artículo

Structures and vibrational spectra of nitro-benzo[a]pyrene and nitro-benzo[e]pyrene isomers: a density functional study

Fioressi, Silvina EthelIcon ; Bacelo, Daniel EnriqueIcon
Fecha de publicación: 03/2016
Editorial: International Knowledge Press
Revista: Journal of Applied Chemical Science International
ISSN: 2395-3705
e-ISSN: 2395-3713
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

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.
Palabras clave: Benzo[a]pyrene , Benzo[e]pyrene , nitro-aromatic , toxicity prediction
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
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URI: http://hdl.handle.net/11336/114048
URL: https://www.ikprress.org/index.php/JACSI/article/view/3818
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Articulos(SEDE CENTRAL)
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Citación
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
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