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The 1:1 Mixed Stack Complex of Tetrathiafulvalene and 2,5‐Dibenzyltetracyanoquinodimethane (TTF:DBTCNQ) at 115 K
Author(s) -
AharonShalom E.,
Becker J. Y.,
Bernstein J.,
Bittner S.,
Shaik S. S.
Publication year - 1986
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198600056
Subject(s) - triclinic crystal system , chemistry , tetrathiafulvalene , crystallography , stack (abstract data type) , aqueous solution , stereochemistry , crystal structure , charge (physics) , charge transfer complex , molecule , organic chemistry , computer science , programming language , physics , quantum mechanics
Crystallographic constants for the title compound are as follows: M r = 384.5 + 204.3, triclinic, PĪ, a = 6.878 (2), b = 10.309 (4), c = 11.159 (7) Å, α = 109.94 (4), β = 100.91 (4), γ = 105.64 (3)°, Z = 1, V = 680.8 Å 3 , D c = 1.46 g cm −3 , D m = 1.40 g cm −3 (flotation, aqueous KI), λ(MoKα) = 0.71069 Å, μ = 3.27 cm −1 , F(000) = 304, R F = 0.085 for 1948 data with | F 0 | > 2.5 σ ( F 0 ). The complex crystallizes in mixed stacks of alternating donors and acceptors with a maximum of intrastack overlap and a minimum of interstack interactions. The degree of charge transfer is shown by a number of criteria to be essentially zero, in stark contrast to the complex of TTF with unsubstituted TCNQ. Comparison is made with the relatively few other complexes of derivatives of TTF and TCNQ which form mixed stack complexes.