Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/7803
Title: X-ray Diffraction and DFT Studies of 2-Methoxy-5-phenylaniline
Authors: Marques, Ana 
Silva, Joana 
Silva, Manuela 
Beja, Ana 
Justino, Licinia 
Sobral, Abilio 
Issue Date: 2008
Citation: Journal of Chemical Crystallography. 38:4 (2008) 295-299
Abstract: Abstract 2-Methoxy-5-phenylaniline, a promissor monomer for PANI studies, has been characterized by single-crystal X-ray diffraction at two temperatures: orthorhombic, space group P212121, Z = 12 with a = 5.9900(2) Å, b = 20.4873(6) Å, c = 26.3727(8) Å and R = 0.0868 for 293(2) K and a = 5.8337(9) Å, b = 20.4428(31) Å, c = 26.0773(40) Å and R = 0.0669 for 120(2) K. There are three independent molecules in the unit cell. One of them is approximately planar, the other two have the phenyl rings rotated. At room temperature the two latter molecules are joined in dimers through H-bonds and at low temperature the same molecules are joined in columns that run along the a-axis. Index Abstract X-ray Diffraction and DFT Studies of 2-Methoxy-5-phenylaniline Ana T. Marques, Joana A. Silva, Manuela Ramos Silva, Ana Matos Beja, Licinia L. G. Justino, Abilio J. F. N. Sobral 2-Methoxy-5-phenylaniline, a promissor monomer for PANI studies, has been characterized by single-crystal X-ray diffraction at 293(2) K and 120(2) K. The three independent molecules in the unit cell show different conformations and establish distinct intermolecular H-bonds.
URI: http://hdl.handle.net/10316/7803
DOI: 10.1007/s10870-007-9306-6
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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