Tetrathiafulvalene ionization potential

MNDO calculations have been reported for the heterocycle (7) in order to predict its HOMO energy and ionization potential <89SM179>. Compound (7) is a derivative of tetrathiafulvalene (8) and sulfur-containing compounds related to heterocycle (8) are of intense current interest as organic metals. CNDO calculations on 3,6-dithioxo-l,2,4,5-tetrathiapentalene (9) have been reported and there is agreement between experimental and calculated 13C NMR data <84ZC418>. 

The effect of a range of substituents on the electron-donor capability of TTFs (tetrathiafulvalenes) was the subject of a report by Bowadt and Jensen <89SM179>. Semiempirical MNDO calculations have been conducted on 5-[l,3]dithiolo[4,5-d]-l,2,3-trithiol-5-ylidine (12) and the following conclusions were adopted the molecule is planar and has Dlh symmetry its vertical ionization potential is 8.61 eV and its adiabatic ionization potential is 8.02 eV. The calculated ionization potentials are in good agreement with the experimental values measured in solution. 

Table 4 Vertical Ionization Potentials (IPV) for Tetrathiafulvalene, Dithiadiselenafulvalene and...

In 1973, Dwaine O. Cowan (1935- ) and collaborators at Johns Hopkins University combined two organic molecules, tetrathiafulvalene (TTF) and tetracyanoquinomethane (TCNQ), in a 1 1 solid complex and discovered the first organic conductor. TTF has a fairly low ionization potential (IP) and loses an electron readily, while TCNQ has a fairly high... 

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