ISSN:
1573-9171
Keywords:
organic conductors
;
bis(ethylenedithio)tetrathiafulvalene = BEDT-TTF
;
conformation
;
molecular structure
;
quantum chemical calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Based on comparison of low-temperature x-ray diffraction data for BEDT-TTF salts and quantum chemical MNDO calculations, we have shown that the most energetically favorable conformation of the BEDT-TTF molecule is not realized in the crystal. A local energy minimum 0.035 eV above the ground state corresponds to the conformation detected in the crystal. The x-ray diffraction data and the MNDO results suggest weak participation of the heteroatoms of the six-membered rings in the conjugation with the π-system of the TTF-fragment in the BEDT-TTF and BEDO-TTF molecules.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01150894
