Structural characterization of unusually stable polycyclic ozonides.
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFOP |
Texto Completo: | http://www.repositorio.ufop.br/handle/123456789/7064 https://doi.org/10.1016/j.molstruc.2014.10.082 |
Resumo: | The single crystal structure of seven tri- and tetracyclic ozonides derived from 8-oxabicycle[3.2.1]oct-6- en-3-ones have been characterized by X-ray diffraction method. Five ozonides (4, 5, 6, 7 and 8) crystallize in the monoclinic crystal system with P21/c space group. Compound 3 crystallize in the unusual centrosymmetric space group R_3m, which represents _0.04% of the total number of structures know. The supramolecular structure of 3 forms infinite channels in a hexagram fashion, resulting in a honeycomb- like structure. Semi-empirical (PM6) and density functional theory methods (DFT) with the B3LYP functional and the 6-31G(d) basis set were used to optimize the geometries and compute structural parameters (bond lengths, angles and dihedral angles) that could be compared to the refined crystal structure. The theoretical results show good agreements with the experimental structure. |
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Cusati, Raphael CamposPereira, Ulisses AlvesBarbosa, Luiz Cláudio de AlmeidaMaltha, Célia Regina AlvaresCarneiro, José Walkimar de MesquitaCorrea, Rodrigo de SouzaDoriguetto, Antônio Carlos2016-11-07T13:15:14Z2016-11-07T13:15:14Z2015CUSATI, R. C. et al. Structural characterization of unusually stable polycyclic ozonides. Journal of Molecular Structure, v. 1082, p. 151-161, 2015. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0022286014011090>. Acesso em: 26 set. 2016.0022-2860http://www.repositorio.ufop.br/handle/123456789/7064https://doi.org/10.1016/j.molstruc.2014.10.082O periódico Journal of Molecular Structure concede permissão para depósito deste artigo no Repositório Institucional da UFOP. Número da licença: 3963030363826.info:eu-repo/semantics/openAccessOzonidesHerbicidesSingle crystal X-ray structureStructural characterization of unusually stable polycyclic ozonides.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleThe single crystal structure of seven tri- and tetracyclic ozonides derived from 8-oxabicycle[3.2.1]oct-6- en-3-ones have been characterized by X-ray diffraction method. Five ozonides (4, 5, 6, 7 and 8) crystallize in the monoclinic crystal system with P21/c space group. Compound 3 crystallize in the unusual centrosymmetric space group R_3m, which represents _0.04% of the total number of structures know. The supramolecular structure of 3 forms infinite channels in a hexagram fashion, resulting in a honeycomb- like structure. Semi-empirical (PM6) and density functional theory methods (DFT) with the B3LYP functional and the 6-31G(d) basis set were used to optimize the geometries and compute structural parameters (bond lengths, angles and dihedral angles) that could be compared to the refined crystal structure. The theoretical results show good agreements with the experimental structure.engreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOPLICENSElicense.txtlicense.txttext/plain; charset=utf-8924http://www.repositorio.ufop.br/bitstream/123456789/7064/2/license.txt62604f8d955274beb56c80ce1ee5dcaeMD52ORIGINALARTIGO_StructuralCharacterizationUnusually.pdfARTIGO_StructuralCharacterizationUnusually.pdfapplication/pdf2925613http://www.repositorio.ufop.br/bitstream/123456789/7064/1/ARTIGO_StructuralCharacterizationUnusually.pdf8822e385a8afa2e083cb8a478bb05d94MD51123456789/70642019-10-15 10:04:58.856oai:localhost: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ório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-10-15T14:04:58Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false |
dc.title.pt_BR.fl_str_mv |
Structural characterization of unusually stable polycyclic ozonides. |
title |
Structural characterization of unusually stable polycyclic ozonides. |
spellingShingle |
Structural characterization of unusually stable polycyclic ozonides. Cusati, Raphael Campos Ozonides Herbicides Single crystal X-ray structure |
title_short |
Structural characterization of unusually stable polycyclic ozonides. |
title_full |
Structural characterization of unusually stable polycyclic ozonides. |
title_fullStr |
Structural characterization of unusually stable polycyclic ozonides. |
title_full_unstemmed |
Structural characterization of unusually stable polycyclic ozonides. |
title_sort |
Structural characterization of unusually stable polycyclic ozonides. |
author |
Cusati, Raphael Campos |
author_facet |
Cusati, Raphael Campos Pereira, Ulisses Alves Barbosa, Luiz Cláudio de Almeida Maltha, Célia Regina Alvares Carneiro, José Walkimar de Mesquita Correa, Rodrigo de Souza Doriguetto, Antônio Carlos |
author_role |
author |
author2 |
Pereira, Ulisses Alves Barbosa, Luiz Cláudio de Almeida Maltha, Célia Regina Alvares Carneiro, José Walkimar de Mesquita Correa, Rodrigo de Souza Doriguetto, Antônio Carlos |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Cusati, Raphael Campos Pereira, Ulisses Alves Barbosa, Luiz Cláudio de Almeida Maltha, Célia Regina Alvares Carneiro, José Walkimar de Mesquita Correa, Rodrigo de Souza Doriguetto, Antônio Carlos |
dc.subject.por.fl_str_mv |
Ozonides Herbicides Single crystal X-ray structure |
topic |
Ozonides Herbicides Single crystal X-ray structure |
description |
The single crystal structure of seven tri- and tetracyclic ozonides derived from 8-oxabicycle[3.2.1]oct-6- en-3-ones have been characterized by X-ray diffraction method. Five ozonides (4, 5, 6, 7 and 8) crystallize in the monoclinic crystal system with P21/c space group. Compound 3 crystallize in the unusual centrosymmetric space group R_3m, which represents _0.04% of the total number of structures know. The supramolecular structure of 3 forms infinite channels in a hexagram fashion, resulting in a honeycomb- like structure. Semi-empirical (PM6) and density functional theory methods (DFT) with the B3LYP functional and the 6-31G(d) basis set were used to optimize the geometries and compute structural parameters (bond lengths, angles and dihedral angles) that could be compared to the refined crystal structure. The theoretical results show good agreements with the experimental structure. |
publishDate |
2015 |
dc.date.issued.fl_str_mv |
2015 |
dc.date.accessioned.fl_str_mv |
2016-11-07T13:15:14Z |
dc.date.available.fl_str_mv |
2016-11-07T13:15:14Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
CUSATI, R. C. et al. Structural characterization of unusually stable polycyclic ozonides. Journal of Molecular Structure, v. 1082, p. 151-161, 2015. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0022286014011090>. Acesso em: 26 set. 2016. |
dc.identifier.uri.fl_str_mv |
http://www.repositorio.ufop.br/handle/123456789/7064 |
dc.identifier.issn.none.fl_str_mv |
0022-2860 |
dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.molstruc.2014.10.082 |
identifier_str_mv |
CUSATI, R. C. et al. Structural characterization of unusually stable polycyclic ozonides. Journal of Molecular Structure, v. 1082, p. 151-161, 2015. Disponível em: <http://www.sciencedirect.com/science/article/pii/S0022286014011090>. Acesso em: 26 set. 2016. 0022-2860 |
url |
http://www.repositorio.ufop.br/handle/123456789/7064 https://doi.org/10.1016/j.molstruc.2014.10.082 |
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eng |
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eng |
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openAccess |
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