Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/7700
Title: Propeller-like Conformation of Diphenylacetic Acid
Authors: Silva, Manuela 
Cardoso, Cláudia 
Beja, Ana 
Paixão, José 
Domingos, Sérgio 
Issue Date: 2008
Citation: Journal of Chemical Crystallography. 38:6 (2008) 403-406
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.
URI: http://hdl.handle.net/10316/7700
DOI: 10.1007/s10870-007-9311-9
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais

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