Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/7700
DC Field | Value | Language |
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dc.contributor.author | Silva, Manuela | - |
dc.contributor.author | Cardoso, Cláudia | - |
dc.contributor.author | Beja, Ana | - |
dc.contributor.author | Paixão, José | - |
dc.contributor.author | Domingos, Sérgio | - |
dc.date.accessioned | 2009-02-17T10:29:25Z | - |
dc.date.available | 2009-02-17T10:29:25Z | - |
dc.date.issued | 2008 | en_US |
dc.identifier.citation | Journal of Chemical Crystallography. 38:6 (2008) 403-406 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/7700 | - |
dc.description.abstract | 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. | en_US |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Propeller-like Conformation of Diphenylacetic Acid | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1007/s10870-007-9311-9 | en_US |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.orcid | 0000-0003-1449-5123 | - |
crisitem.author.orcid | 0000-0003-4634-7395 | - |
crisitem.author.orcid | 0000-0002-7908-9778 | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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