Magnetically Induced Current Densities in Zinc Porphyrin Nanoshells.

ABSTRACT: The molecular structures of porphyrinoid cages were obtained by constructing small polyhedral graphs whose vertices have degree-4. The initial structures were then fully optimized at the density functional theory (DFT) level using the generalized gradient approximation. Some of polyhedral vertices were replaced with Zn-porphyrin units and their edges were replaced with ethyne or butadiyne bridges or connected by fusing two neighboring Zn-porphyrin units. Molecule 1 is an ethyne-bridge porphyrinoid nanotube, whose ends are sealed with a Zn-porphyrin. Molecule 2 is the corresponding open porphyrinoid nanotube. Molecule 3 is a clam-like porphyrinoid cage, whose shells consist of fused Zn-porphyrins, and the two halves are connected via butadiyne bridges. Molecule 4

SUBMITTER: Mahmood A 

PROVIDER: S-EPMC8978182 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature