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Spectral studies of (DB-TTF)(C3H2N3O3) salt-normal vibrations and intramolecular excitations

Barszcz B., Łapiński A., Graja A., Dutkiewicz G., Borowiak T., Flakina A. M., Lyubovskaya R. N.

Scientific Bulletin. Physics / Lodz University of Technology

2006

Vol. 26

47-53

Charge transfer salt based on dibenzotetrathiafulvalene (DB-TTF) and the isocyanuric acid anion (C3H2N3O3)- was synthezided and characterized by spectral methods. The (DB-TTF)(C3H2N3O3) salt is a semiconductor with Eg=0.27 eV down to the 100K. The unit cell of (DB-TTF)(C3H2N3O3) salt is monoclinic, space group C2/m, a=23.865(11) Å, b=9.415(4) Å, c=3.701(3) Å, β=96.17(6)°, Z=2. Raman and absorption spectra of the investigated salt were analyzed using the density functional theory. On the base of these calculations an assignement of the vibrational and electronic features was proposed.

Praca zawiera wyniki badań soli (DB-TTF)(C3H2N3O3) w tym dane dotyczące struktury krystalograficznej, przewodnictwa stałoprądowego oraz badań spektroskopowych (spektroskopia rozpraszania Ramana i spektroskopia absorpcyjna w zakresie od podczerwieni do ultafioletu). Widma eksperymentalne zinterpretowano w oparciu o wyniki obliczeń ab initio przeprowadzonych dla molekuły DB-TTF (neutralnej), kationu DB-TTF+ oraz anionu (C3H2N3O3)-. Ponadto przeprowadzono obliczenia wzbudzeń wewnątrzmolekularnych obydwu komponentów soli co pozwoliło na interpretację widm w zakresie UV-Vis-NIR. Analizując szczegółowo drgania normalne stwierdzono obecność dwóch typów molekuł donora w strukturze, ponadto dzięki badaniom przewodnictwa wykazano półprzewodnikowy charakter soli.

Spectral studies of new organic conductors based on TTF derivatives with polymeric isocyanuric acid anions

Barszcz B., Łapiński A., Graja A., Flakina A. M., Lyubovskaya R. N.

Materials Science Poland

2004

Vol. 22, No. 4

339--346

Spectral investigations of new organic conductors (BEDO-TTF)2(C3H2N3O3) and (DB-TTF) (C3H2N3O3) were performed. Optical absorption spectra in the range of 400-40 000 cm-1 of the powdered salts dispersed in KBr pellets were recorded and analysed. The spectra of (BEDO-TTF)2(C3H2N3O3) are characteristic of organic metals and show small anisotropy, which is typical of quasi-two-dimensional materials. On the other hand, the spectra of (DB-TTF)(C3H2N3O3) are typical of semiconducting materials. The (BEDO -TTF)2(C3H2N3O3) salt undergoes a phase transition at about 120 K. The polarized reflectance spectra of single crystals of (BEDO-TTF)2(C3H2N3O3) were recorded in the range of 600-7000 cm-1, down to 4 K. The frequency dependences of reflectivity were fitted with a Drude model and the transport parameters were evaluated and investigated vs. temperature. An assignment of some vibrational bands in the IR spectra was proposed.

A new organic metal with thedithiooxalato - bridged anion network β″-ET)2{[NMe3Ph]NaCr(C2S2O2)3(MeCN)}

Zhilyaeva E. I., Shilov G. V., Bogdanova O. A., Lyubovskaya R. N., Lyubovskii R. B., Lyubovskaya R. N., Ovanesyan N. S., Aldoshin S. M., Train C., Gruselle M.

Materials Science Poland

2004

Vol. 22, No. 4

565--569