Propeller-like Conformation of Diphenylacetic Acid
Autor(a) principal: | |
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Data de Publicação: | 2008 |
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/10316/7700 https://doi.org/10.1007/s10870-007-9311-9 |
Resumo: | Abstract Crystal structure of diphenylacetic acid has been solved by X-ray diffraction. The crystals are monoclinic, space group P21/c, with a = 12.254(4) Å, b = 7.2260(8) Å, c = 17.521(4) Å, ß = 133.38(1)°, Mr = 212.24, V = 1127.6(5) Å3, Z = 4 and R = 0.045. A strong hydrogen bond links the molecules in dimers. The dimers are connected by weaker C–H···p and p···p interactions. A calculation was performed for the isolated molecule and for the dimer within the Hartree-Fock (HF) level with a 6-311G(d) basis set. In both calculations, the minimum of the energy is achieved with the phenyl rings assuming a more symmetric arrangement around the central carboxylic plane than is experimentally observed. Graphical Abstract In diphenylacetic acid the molecules are coupled in dimers by a strong hydrogen bonds. Weaker intermolecular interactions involving the aromatic ring p systems join the dimers together. |
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Propeller-like Conformation of Diphenylacetic AcidAbstract Crystal structure of diphenylacetic acid has been solved by X-ray diffraction. The crystals are monoclinic, space group P21/c, with a = 12.254(4) Å, b = 7.2260(8) Å, c = 17.521(4) Å, ß = 133.38(1)°, Mr = 212.24, V = 1127.6(5) Å3, Z = 4 and R = 0.045. A strong hydrogen bond links the molecules in dimers. The dimers are connected by weaker C–H···p and p···p interactions. A calculation was performed for the isolated molecule and for the dimer within the Hartree-Fock (HF) level with a 6-311G(d) basis set. In both calculations, the minimum of the energy is achieved with the phenyl rings assuming a more symmetric arrangement around the central carboxylic plane than is experimentally observed. Graphical Abstract In diphenylacetic acid the molecules are coupled in dimers by a strong hydrogen bonds. Weaker intermolecular interactions involving the aromatic ring p systems join the dimers together.2008info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/7700http://hdl.handle.net/10316/7700https://doi.org/10.1007/s10870-007-9311-9engJournal of Chemical Crystallography. 38:6 (2008) 403-406Silva, ManuelaCardoso, CláudiaBeja, AnaPaixão, JoséDomingos, Sérgioinfo: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:RCAAP2022-01-11T10:34:58Zoai:estudogeral.uc.pt:10316/7700Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:59:35.833808Repositório 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 |
Propeller-like Conformation of Diphenylacetic Acid |
title |
Propeller-like Conformation of Diphenylacetic Acid |
spellingShingle |
Propeller-like Conformation of Diphenylacetic Acid Silva, Manuela |
title_short |
Propeller-like Conformation of Diphenylacetic Acid |
title_full |
Propeller-like Conformation of Diphenylacetic Acid |
title_fullStr |
Propeller-like Conformation of Diphenylacetic Acid |
title_full_unstemmed |
Propeller-like Conformation of Diphenylacetic Acid |
title_sort |
Propeller-like Conformation of Diphenylacetic Acid |
author |
Silva, Manuela |
author_facet |
Silva, Manuela Cardoso, Cláudia Beja, Ana Paixão, José Domingos, Sérgio |
author_role |
author |
author2 |
Cardoso, Cláudia Beja, Ana Paixão, José Domingos, Sérgio |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Silva, Manuela Cardoso, Cláudia Beja, Ana Paixão, José Domingos, Sérgio |
description |
Abstract Crystal structure of diphenylacetic acid has been solved by X-ray diffraction. The crystals are monoclinic, space group P21/c, with a = 12.254(4) Å, b = 7.2260(8) Å, c = 17.521(4) Å, ß = 133.38(1)°, Mr = 212.24, V = 1127.6(5) Å3, Z = 4 and R = 0.045. A strong hydrogen bond links the molecules in dimers. The dimers are connected by weaker C–H···p and p···p interactions. A calculation was performed for the isolated molecule and for the dimer within the Hartree-Fock (HF) level with a 6-311G(d) basis set. In both calculations, the minimum of the energy is achieved with the phenyl rings assuming a more symmetric arrangement around the central carboxylic plane than is experimentally observed. Graphical Abstract In diphenylacetic acid the molecules are coupled in dimers by a strong hydrogen bonds. Weaker intermolecular interactions involving the aromatic ring p systems join the dimers together. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008 |
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/10316/7700 http://hdl.handle.net/10316/7700 https://doi.org/10.1007/s10870-007-9311-9 |
url |
http://hdl.handle.net/10316/7700 https://doi.org/10.1007/s10870-007-9311-9 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Chemical Crystallography. 38:6 (2008) 403-406 |
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 |
instname_str |
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) |
collection |
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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