Revealing substituent effects on the electronic structure and planarity of Ni-porphyrins.

ABSTRACT: Using density functional theory, we have studied the effects on structural and electronic consequences (including HOMO-LUMO energy gaps, vertical ionization potentials (IP_v), and vertical electron affinities (EA_v)) of the following two factors: (a) meso- and β-substituents acting as inductive donors (CH₃), inductive acceptors that are electron-donating through resonance (Br), inductive electron acceptors (CF₃), and resonance enabled acceptors (NO₂); and (b) complete replacement of pyrrole nitrogens with P-atoms. The principal results of the study are: (1) For the bare Ni-porphyrin, the solvents were found not to affect the HOMO-LUMO gaps but to change the IP_v and EA_v noticeably. (2) In the series CH<

SUBMITTER: Barbee J 

PROVIDER: S-EPMC3613567 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature