The choice of the metal ion M and the terminal Y and donor X chalcogen species (M = Ni, Pt; and X, Y = S, Se) in square-planar complexes deriving from 1,3-dimethyl-2-chalcogenoxo-imidazoline-4,5-dichalcogenolates allows fine-tuning of both the redox stability and the energy of the particularly intense NIR electrochromic absorption, thanks to the subtle contribution of M, X, and Y to the relevant frontier molecular orbitals, investigated at the IEF-PCM DFT and TD-DFT level.
Structural tailoring of the NIR-absorption of bis(1,2-dichalcogenolene) Ni/Pt electrochromophores deriving from 1,3-dimethyl-2-chalcogenoxo-imidazoline-4,5-dichalcogenolates
ARAGONI, MARIA CARLA;ISAIA, FRANCESCO;LIPPOLIS, VITO;PINTUS, ANNA;ARCA, MASSIMILIANO
2016-01-01
Abstract
The choice of the metal ion M and the terminal Y and donor X chalcogen species (M = Ni, Pt; and X, Y = S, Se) in square-planar complexes deriving from 1,3-dimethyl-2-chalcogenoxo-imidazoline-4,5-dichalcogenolates allows fine-tuning of both the redox stability and the energy of the particularly intense NIR electrochromic absorption, thanks to the subtle contribution of M, X, and Y to the relevant frontier molecular orbitals, investigated at the IEF-PCM DFT and TD-DFT level.
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