Theoretical Study of the Structure and Binding Energies of Dimers of Zn(II)-Porphyrin Derivatives.

ABSTRACT: Zinc-complexed porphyrin and chlorophyll derivatives form functional aggregates with remarkable photophysical and optoelectronic properties. Understanding the type and strength of intermolecular interactions between these molecules is essential for designing new materials with desired morphology and functionality. The dimer interactions of a molecular set composed of porphyrin derivatives obtained by substitutional changes starting from free-base porphyrin is studied. It is found that the B97M-rV/def2-TZVP level of theory provides a good compromise between the accuracy and cost to get the dimer geometries and interaction energies (IEs). The neglect of the relaxation energy due to the change in the monomer configurations upon complex formation causes a more significant error than the basis

SUBMITTER: Atahan-Evrenk S 

PROVIDER: S-EPMC9574925 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature