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Title: | X-ray Diffraction and DFT Studies of 2-Methoxy-5-phenylaniline | Authors: | Marques, Ana Silva, Joana Silva, Manuela Beja, Ana Justino, Licinia Sobral, Abílio |
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: | https://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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