Semi-empirical CNDO/2 calculations have been carried out on tetrathiofulvalene (TTF) and its methyl substituted derivatives. The electronic structure and charge distribution in these molecules is discussed, with particular reference to its role in the high conductivity charge transfer salts.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces