HOMO Inversion as a Strategy for Improving the Light-Absorption Properties of Fe(II) Chromophores
Abstract
A computational study of a series of [Fe(tpy)2]2+ (tpy 2,20:60,200-terpyridine) complexes is reported, where the tpy ligand is substituted at the 4, 40 , and 400 positions by electron donor (furan, thiophene, selenophene, NH2) and acceptor (carboxylic acid, NO2) groups. Using DFT and TD-DFT calculations, we show that the substitution of heterocyclic p donor groups onto the tpy ligand scaffold leads to marked improvement of the [Fe(tpy)2]2+ absorption properties, characterized by increased molar extinction coefficients, shift of absorption energies to longer wavelengths, and broadening of the absorption spectrum in the visible region.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 04, 2017
- Accession Number
- AD1070397
Entities
People
- David E Torres
- Elena Jakubikova
- Sriparna Mukherjee
Organizations
- North Carolina State University