6533b7d5fe1ef96bd1263bc4

RESEARCH PRODUCT

On the electron affinity of TCNQ

Rafael ViruelaEnrique OrtíBegoña MiliánRosendo Pou-amérigo

subject

chemistry.chemical_compoundCoupled clusterElectron affinity (data page)ChemistryGeneral Physics and AstronomyDensity functional theoryPhysical and Theoretical ChemistryAtomic physicsTetracyanoethyleneAdiabatic process

description

The electron affinity of 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) has been studied with density functional theory and coupled cluster (CC) procedures. The adiabatic electron affinity of TCNQ calculated with the B3LYP method is about 1 eV higher than the available experimental value. At the CCSD(T) level, the theoretical result is overestimated by more than 0.4 eV. The electron affinity computed for TCNQ is larger than that obtained for tetracyanoethylene at all levels of calculation, exactly the opposite of what is observed experimentally. Accordingly, a call for an additional empirical measurement of such a property is made.

yearjournalcountryeditionlanguage
2004-06-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2004.04.102