Phase recognition by lattice phonon Raman spectra: the triclinic structure of the organic semiconductor dibenzo-tetrathiafulvalene
Aldo Brillante, Ivano Bilotti, Raffaele Guido Della Valle, Elisabetta Venuti, Marta Mas-Torrent, Concepció Rovira, Yoshiro Yamashita, (2012)
In this paper we present a working example of phase recognition by lattice phonon Raman spectroscopy, a technique which has proved to be a powerful tool in searching and identifying new polymorphs. The experiment shows that a newly resolved triclinic structure of the organic semiconductor dibenzo-tetrathiafulvalene (DB-TTF) is one of its four polymorphic modifications, labelled the δ–phase, the existence of which was previously assessed only on the basis of spectroscopic data. The now available XRD data allow for the computation of the minimum potential energy structure. Calculated density and energy of the triclinic polymorph are found to be very close to the previously identified polymorph. These similarities account for the often encountered co-existence of the and δ crystal phases.
Partners : UNIBO CSIC
Date of Publication : 2012/01/27
Additional Data : Chem. Phys. Lett. 523, 74-77 (2012)