6533b85bfe1ef96bd12bbe0e
RESEARCH PRODUCT
Flexibility of TTF. a theoretical study
Enrique OrtíRosendo Pou-amérigoPedro M. ViruelaRafael Viruelasubject
Flexibility (anatomy)ChemistryMechanical EngineeringFlatness (systems theory)Metals and AlloysCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsFolding (chemistry)Maxima and minimachemistry.chemical_compoundmedicine.anatomical_structureMechanics of MaterialsChemical physicsAb initio quantum chemistry methodsComputational chemistryMaterials ChemistrymedicineMoleculeTetrathiafulvalenedescription
Abstract The folding of tetrathiafulvalene along the S···S axes has been investigated using highly-accurate quantum-chemical calculations. A very flat, two-fold potential is found for neutral TTF where minima correspond to boat conformations (θ ≈ 15–20 °). The flatness of the folding potential indicates that TTF is conformationally more flexible than usually thought.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-06-01 | Synthetic Metals |