Abstract
The comparison of the molecular shape of BEDO-TTF(BO) in the conducting charge-transfer complexes revealed that this donor molecule retained the constant configuration almost regardless the packing pattern in the conducting layer. The semiempirical molecular orbital calculations showed that the theoretically optimized geometry well corresponded to the observed molecular shape with the maximum deviation of 0.3 A. The origin of the observed constant configuration was not the rigidity of this donor molecule but the cooperative stabilization of the crystal structure.
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