Pseudo-Jahn-Teller effect in deprotonated dimethyl amino phenyl substituted phthalocyanine

Abstract

Abstract Geometries of dimethyl amino phenyl substituted phtalocyanine deprotonated at two nitrogen atoms [dmaphPc]q, q = -2, -1 and 0, were optimized within the D4h symmetry group and its subgroups. Their excited states were evaluated using the TD-DFT treatment. Using an epikernel principle method based on the symmetries of the imaginary vibrations of the optimized geometries and the symmetries of the corresponding excited states, the symmetry descent paths D4h → D4 for [dmaphPc]2-, D4h → D2 for [dmaphPc]−, and D4h → C2 for [dmaphPc]0 were explained as a consequence of the pseudo-Jahn-Teller effect.