Title of article :
Crystal and electronic structures of the radical cation salt based on EDT-TTF and the photochromic nitroprusside anion, (EDT-TTF)3[Fe(CN)5NO]
Author/Authors :
Zorina، نويسنده , , L.V. and Gener، نويسنده , , M. and Khasanov، نويسنده , , S.S. and Shibaeva، نويسنده , , R.P. and Canadell، نويسنده , , E. and Kushch، نويسنده , , L.A. and Yagubskii، نويسنده , , E.B.، نويسنده ,
Issue Information :
دوماهنامه با شماره پیاپی سال 2002
Abstract :
A single crystal X-ray diffraction (XRD) study of the radical cation salt (EDT-TTF)3[Fe(CN)5NO] has been carried out (a=6.623(3), b=10.487(2), c=15.951(1) Å, α=109.19(1), β=96.30(2), γ=99.15(3)°, V=1017.3(5) Å3, space group P1, Z=1). The crystals have a layered structure with the distinctive feature of the presence of alternating EDT-TTF dimers and monomers in the radical cation stacks. Both the structural features and the calculated HOMO⋯HOMO interaction energies suggest that the strong intradimer interaction is responsible for the charge separation and the semiconducting properties of the salt.
Keywords :
Organic conductors based on radical cation salts , X-ray diffraction , band structure
Journal title :
Synthetic Metals
Journal title :
Synthetic Metals
