Isotope effect on metal–insulator transition of (EDO-TTF)2XF6 (X = P, As) with multi-instability of metallic state

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The partially deuterated 4,5-ethylenedioxy-tetrathiafulvalene-d2 (EDO-TTF-d 2 ) was synthesized from the undeuterated EDO-TTF-d o . The single crystals of (EDO-TTF-d 2 XF 6 (X = P, As) were prepared by the conventional electrocrystallization technique. The deuterium contents of EDO-TTF-d 2 itself and the radical cation salts were 99% D by mass spectral analysis. The magnetic susceptibility measurement revealed that (EDO-TTF-d 2 ) 2 XF 6 undergoes a metal-insulator transition at 2-3 K higher temperature than the undeuterated salts. In infrared and Raman spectra, significant isotope shifts were observed not only on C-H vibrational modes but also on TTF-skeletal modes. The assignment of experimental bands was performed on the basis of normal-mode analysis at B3LYP/6-31G(d,p) level of theory.

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