On the Jahn-Teller Effect in Silver Complexes of Dimethyl Amino Phenyl Substituted Phthalocyanine.

ABSTRACT: The structures of Ag complexes with dimethyl amino phenyl substituted phthalocyanine ^m[dmaphPcAg]^q of various charges q and in the two lowest spin states m were optimized using the B3LYP method within the D_4h symmetry group and its subgroups. The most stable reaction intermediate in the supposed photoinitiation reaction is ³[dmaphPcAg]^-. Group-theoretical analysis of the optimized structures and of their electron states reveals two symmetry-descent mechanisms. The stable structures of maximal symmetry of complexes ¹[dmaphPcAg]⁺, ³[dmaphPcAg]⁺, ²[dmaphPcAg]⁰, and ⁴[dmaphPcAg]^2- correspond to the D₄ group as a consequence of the pseudo-Jahn

SUBMITTER: Breza M 

PROVIDER: S-EPMC10609293 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature