Journal of Chemical Physics, Vol.115, No.24, 11193-11199, 2001
Is 9-acridinamine anion a dispersion-bound anion?
The possibility of electron binding to 9-acridinamine (9-AA) was studied at the second order Moller-Plesset perturbation theory level with the aug-cc-pVDZ basis set augmented with a diffuse 6s6p4d set that has proven appropriate in earlier studies of weakly bound anions. It was found that both the amino and imino tautomers of 9-AA bind an excess electron to form stable anions. The vertical electron attachment energies corresponding to the amino and imino form were calculated to be 20 and 41 cm(-1), respectively. It was found that while the imino 9-AA tautomer forms a typical dipole-bound anion, the electron binding energy for the amino tautomer calculated at the electrostatic Koopmans' theorem level appears to be cancelled when the correlation correction to the dipole moment of the neutral is taken into account at the MP2 level. Therefore, the stability of the latter anion may be caused only by additional electron correlation effects, which are dominated by dispersion interactions. For this reason, we suggest that this anion may be termed a dispersion-bound anion.