Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 -
Autor(a) principal: | |
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Data de Publicação: | 2000 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/102791 https://doi.org/10.1515/ncrs-2000-0453 |
Resumo: | This work is part of a project to study the molecular conformations of diphenylguanidine (dpg) compounds and their optical and dielectric properties. Diphenylguanidine (dpg) is a flexible molecule which can assume different molecular conformations due to the low energy-barrier for rotation of the phenyl rings. In cationic form, stable conformers with the rings positioned syn-syn, anti-anti and syn-anti to the unsubstituted N atom have been observed both in solution and in several salts [1-3]. Two phases of monoclinic and orthorhombic symmetry are known, and in both two symmetry independent molecules are found in the asymmetric unit cell, always adopting syn-anti conformations [4, 5], Ab-initio and Monte Carlo molecular mechanics calculations [6,7] have shown that the equilibrium concentration of the three dpg+ conformers in solution depend to some extent on the counter ion. It was shown that the relative concentration of the anti-anti conformer increases from 7% to 30% in an chlorine acetate salin solution mimicking physiological conditions [7]. |
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Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 -This work is part of a project to study the molecular conformations of diphenylguanidine (dpg) compounds and their optical and dielectric properties. Diphenylguanidine (dpg) is a flexible molecule which can assume different molecular conformations due to the low energy-barrier for rotation of the phenyl rings. In cationic form, stable conformers with the rings positioned syn-syn, anti-anti and syn-anti to the unsubstituted N atom have been observed both in solution and in several salts [1-3]. Two phases of monoclinic and orthorhombic symmetry are known, and in both two symmetry independent molecules are found in the asymmetric unit cell, always adopting syn-anti conformations [4, 5], Ab-initio and Monte Carlo molecular mechanics calculations [6,7] have shown that the equilibrium concentration of the three dpg+ conformers in solution depend to some extent on the counter ion. It was shown that the relative concentration of the anti-anti conformer increases from 7% to 30% in an chlorine acetate salin solution mimicking physiological conditions [7].2000info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/102791http://hdl.handle.net/10316/102791https://doi.org/10.1515/ncrs-2000-0453eng2197-45781433-7266Beja, A. MatosPaixão, J. A.Silva, M. RamosVeiga, L. Alte dainfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2022-10-13T20:31:55Zoai:estudogeral.uc.pt:10316/102791Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:19:42.773349Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
title |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
spellingShingle |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - Beja, A. Matos |
title_short |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
title_full |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
title_fullStr |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
title_full_unstemmed |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
title_sort |
Crystal structure of AyV'-diphenylguanidinium acetate, C 1 3 H 1 4 N 3 + C 2 H 3 0 2 - |
author |
Beja, A. Matos |
author_facet |
Beja, A. Matos Paixão, J. A. Silva, M. Ramos Veiga, L. Alte da |
author_role |
author |
author2 |
Paixão, J. A. Silva, M. Ramos Veiga, L. Alte da |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Beja, A. Matos Paixão, J. A. Silva, M. Ramos Veiga, L. Alte da |
description |
This work is part of a project to study the molecular conformations of diphenylguanidine (dpg) compounds and their optical and dielectric properties. Diphenylguanidine (dpg) is a flexible molecule which can assume different molecular conformations due to the low energy-barrier for rotation of the phenyl rings. In cationic form, stable conformers with the rings positioned syn-syn, anti-anti and syn-anti to the unsubstituted N atom have been observed both in solution and in several salts [1-3]. Two phases of monoclinic and orthorhombic symmetry are known, and in both two symmetry independent molecules are found in the asymmetric unit cell, always adopting syn-anti conformations [4, 5], Ab-initio and Monte Carlo molecular mechanics calculations [6,7] have shown that the equilibrium concentration of the three dpg+ conformers in solution depend to some extent on the counter ion. It was shown that the relative concentration of the anti-anti conformer increases from 7% to 30% in an chlorine acetate salin solution mimicking physiological conditions [7]. |
publishDate |
2000 |
dc.date.none.fl_str_mv |
2000 |
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.uri.fl_str_mv |
http://hdl.handle.net/10316/102791 http://hdl.handle.net/10316/102791 https://doi.org/10.1515/ncrs-2000-0453 |
url |
http://hdl.handle.net/10316/102791 https://doi.org/10.1515/ncrs-2000-0453 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
2197-4578 1433-7266 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799134091350638592 |