Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin.
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFOP |
Texto Completo: | http://www.repositorio.ufop.br/handle/123456789/3855 http://dx.doi.org/10.1590/S0100-40422012001000005 |
Resumo: | Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single-crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer. |
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Oliveira, Djalma Menezes deMussel, Wagner da NovaDuarte, Lucienir PainsSilva, Grácia Divina de FátimaDuarte, Hélio AndersonGomes, Elionai Cassiana de LimaGuimarães, LucianaVieira Filho, Sidney Augusto2014-11-14T18:15:07Z2014-11-14T18:15:07Z2012OLIVEIRA, D. M. et al. Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. Química Nova, v. 35, p. 1916, 2012. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000005>. Acesso em: 20 ago. 2014.1678-7064http://www.repositorio.ufop.br/handle/123456789/3855http://dx.doi.org/10.1590/S0100-40422012001000005Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single-crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer.Powder X-ray diffractionConformational studyFriedelinCombined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleA Sociedade Brasileira de Química dá permissão à UFOP para reproduzir no RI/UFOP, uma cópia em formato eletrônico dos artigos completos, sem nenhuma edição e/ou modificação, publicados na revista Química Nova, que tenham como autores seus alunos e/ou professores. Fonte: Email do editor de 17 set. 2013.info:eu-repo/semantics/openAccessengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOPLICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://www.repositorio.ufop.br/bitstream/123456789/3855/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52ORIGINALARTIGO_CombinedExperimentalPowder.pdfARTIGO_CombinedExperimentalPowder.pdfapplication/pdf513365http://www.repositorio.ufop.br/bitstream/123456789/3855/1/ARTIGO_CombinedExperimentalPowder.pdfe22f59d738a8df6d0db0716f300b6d11MD51123456789/38552019-05-09 13:53:36.038oai:localhost:123456789/3855Tk9URTogUExBQ0UgWU9VUiBPV04gTElDRU5TRSBIRVJFClRoaXMgc2FtcGxlIGxpY2Vuc2UgaXMgcHJvdmlkZWQgZm9yIGluZm9ybWF0aW9uYWwgcHVycG9zZXMgb25seS4KCk5PTi1FWENMVVNJVkUgRElTVFJJQlVUSU9OIExJQ0VOU0UKCkJ5IHNpZ25pbmcgYW5kIHN1Ym1pdHRpbmcgdGhpcyBsaWNlbnNlLCB5b3UgKHRoZSBhdXRob3Iocykgb3IgY29weXJpZ2h0Cm93bmVyKSBncmFudHMgdG8gRFNwYWNlIFVuaXZlcnNpdHkgKERTVSkgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgdG8gcmVwcm9kdWNlLAp0cmFuc2xhdGUgKGFzIGRlZmluZWQgYmVsb3cpLCBhbmQvb3IgZGlzdHJpYnV0ZSB5b3VyIHN1Ym1pc3Npb24gKGluY2x1ZGluZwp0aGUgYWJzdHJhY3QpIHdvcmxkd2lkZSBpbiBwcmludCBhbmQgZWxlY3Ryb25pYyBmb3JtYXQgYW5kIGluIGFueSBtZWRpdW0sCmluY2x1ZGluZyBidXQgbm90IGxpbWl0ZWQgdG8gYXVkaW8gb3IgdmlkZW8uCgpZb3UgYWdyZWUgdGhhdCBEU1UgbWF5LCB3aXRob3V0IGNoYW5naW5nIHRoZSBjb250ZW50LCB0cmFuc2xhdGUgdGhlCnN1Ym1pc3Npb24gdG8gYW55IG1lZGl1bSBvciBmb3JtYXQgZm9yIHRoZSBwdXJwb3NlIG9mIHByZXNlcnZhdGlvbi4KCllvdSBhbHNvIGFncmVlIHRoYXQgRFNVIG1heSBrZWVwIG1vcmUgdGhhbiBvbmUgY29weSBvZiB0aGlzIHN1Ym1pc3Npb24gZm9yCnB1cnBvc2VzIG9mIHNlY3VyaXR5LCBiYWNrLXVwIGFuZCBwcmVzZXJ2YXRpb24uCgpZb3UgcmVwcmVzZW50IHRoYXQgdGhlIHN1Ym1pc3Npb24gaXMgeW91ciBvcmlnaW5hbCB3b3JrLCBhbmQgdGhhdCB5b3UgaGF2ZQp0aGUgcmlnaHQgdG8gZ3JhbnQgdGhlIHJpZ2h0cyBjb250YWluZWQgaW4gdGhpcyBsaWNlbnNlLiBZb3UgYWxzbyByZXByZXNlbnQKdGhhdCB5b3VyIHN1Ym1pc3Npb24gZG9lcyBub3QsIHRvIHRoZSBiZXN0IG9mIHlvdXIga25vd2xlZGdlLCBpbmZyaW5nZSB1cG9uCmFueW9uZSdzIGNvcHlyaWdodC4KCklmIHRoZSBzdWJtaXNzaW9uIGNvbnRhaW5zIG1hdGVyaWFsIGZvciB3aGljaCB5b3UgZG8gbm90IGhvbGQgY29weXJpZ2h0LAp5b3UgcmVwcmVzZW50IHRoYXQgeW91IGhhdmUgb2J0YWluZWQgdGhlIHVucmVzdHJpY3RlZCBwZXJtaXNzaW9uIG9mIHRoZQpjb3B5cmlnaHQgb3duZXIgdG8gZ3JhbnQgRFNVIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdApzdWNoIHRoaXJkLXBhcnR5IG93bmVkIG1hdGVyaWFsIGlzIGNsZWFybHkgaWRlbnRpZmllZCBhbmQgYWNrbm93bGVkZ2VkCndpdGhpbiB0aGUgdGV4dCBvciBjb250ZW50IG9mIHRoZSBzdWJtaXNzaW9uLgoKSUYgVEhFIFNVQk1JU1NJT04gSVMgQkFTRUQgVVBPTiBXT1JLIFRIQVQgSEFTIEJFRU4gU1BPTlNPUkVEIE9SIFNVUFBPUlRFRApCWSBBTiBBR0VOQ1kgT1IgT1JHQU5JWkFUSU9OIE9USEVSIFRIQU4gRFNVLCBZT1UgUkVQUkVTRU5UIFRIQVQgWU9VIEhBVkUKRlVMRklMTEVEIEFOWSBSSUdIVCBPRiBSRVZJRVcgT1IgT1RIRVIgT0JMSUdBVElPTlMgUkVRVUlSRUQgQlkgU1VDSApDT05UUkFDVCBPUiBBR1JFRU1FTlQuCgpEU1Ugd2lsbCBjbGVhcmx5IGlkZW50aWZ5IHlvdXIgbmFtZShzKSBhcyB0aGUgYXV0aG9yKHMpIG9yIG93bmVyKHMpIG9mIHRoZQpzdWJtaXNzaW9uLCBhbmQgd2lsbCBub3QgbWFrZSBhbnkgYWx0ZXJhdGlvbiwgb3RoZXIgdGhhbiBhcyBhbGxvd2VkIGJ5IHRoaXMKbGljZW5zZSwgdG8geW91ciBzdWJtaXNzaW9uLgo=Repositório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-05-09T17:53:36Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false |
dc.title.pt_BR.fl_str_mv |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
title |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
spellingShingle |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. Oliveira, Djalma Menezes de Powder X-ray diffraction Conformational study Friedelin |
title_short |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
title_full |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
title_fullStr |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
title_full_unstemmed |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
title_sort |
Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. |
author |
Oliveira, Djalma Menezes de |
author_facet |
Oliveira, Djalma Menezes de Mussel, Wagner da Nova Duarte, Lucienir Pains Silva, Grácia Divina de Fátima Duarte, Hélio Anderson Gomes, Elionai Cassiana de Lima Guimarães, Luciana Vieira Filho, Sidney Augusto |
author_role |
author |
author2 |
Mussel, Wagner da Nova Duarte, Lucienir Pains Silva, Grácia Divina de Fátima Duarte, Hélio Anderson Gomes, Elionai Cassiana de Lima Guimarães, Luciana Vieira Filho, Sidney Augusto |
author2_role |
author author author author author author author |
dc.contributor.author.fl_str_mv |
Oliveira, Djalma Menezes de Mussel, Wagner da Nova Duarte, Lucienir Pains Silva, Grácia Divina de Fátima Duarte, Hélio Anderson Gomes, Elionai Cassiana de Lima Guimarães, Luciana Vieira Filho, Sidney Augusto |
dc.subject.por.fl_str_mv |
Powder X-ray diffraction Conformational study Friedelin |
topic |
Powder X-ray diffraction Conformational study Friedelin |
description |
Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single-crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer. |
publishDate |
2012 |
dc.date.issued.fl_str_mv |
2012 |
dc.date.accessioned.fl_str_mv |
2014-11-14T18:15:07Z |
dc.date.available.fl_str_mv |
2014-11-14T18:15:07Z |
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 |
OLIVEIRA, D. M. et al. Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. Química Nova, v. 35, p. 1916, 2012. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000005>. Acesso em: 20 ago. 2014. |
dc.identifier.uri.fl_str_mv |
http://www.repositorio.ufop.br/handle/123456789/3855 |
dc.identifier.issn.none.fl_str_mv |
1678-7064 |
dc.identifier.doi.none.fl_str_mv |
http://dx.doi.org/10.1590/S0100-40422012001000005 |
identifier_str_mv |
OLIVEIRA, D. M. et al. Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. Química Nova, v. 35, p. 1916, 2012. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000005>. Acesso em: 20 ago. 2014. 1678-7064 |
url |
http://www.repositorio.ufop.br/handle/123456789/3855 http://dx.doi.org/10.1590/S0100-40422012001000005 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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reponame:Repositório Institucional da UFOP instname:Universidade Federal de Ouro Preto (UFOP) instacron:UFOP |
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UFOP |
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repositorio@ufop.edu.br |
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