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Far- and Mid-Infrared of Crystalline 2,2‘-Bithiophene: Ab Initio Analysis and Comparison with Infrared Response

2005; American Chemical Society; Volume: 109; Issue: 8 Linguagem: Inglês

10.1021/jp045519m

1520-5215

P. Hermet, Jean‐Louis Bantignies, A. Rahmani, Jean‐Louis Sauvajol, Mark R. Johnson, Françoise Serein‐Spirau,

Crystallography and molecular interactions

Infrared intramolecular vibrations and lattice modes in the crystalline phase of 2,2'-bithiophene (2T) are investigated using the direct method combined with density functional theory (DFT)-based total energy calculations. For the first time, the far- and mid-infrared responses have been calculated from the Γ-point modes and the Born effective charge tensors of the 2T crystalline phase. The relative good agreement between the calculated and experimental infrared spectra allows us to assign the origin of the main features of the experimental spectra, which is of particular interest in the far-infrared domain. These assignments are useful for understanding all the properties of the 2T crystalline phase in which phonon−phonon and electron−phonon interactions play an important role.