Electrochemistry and DFT simulation of optical spectra of N-ferrocenoyl-N'-ω-decenoyl-ethylenediamine.
A new hybrid organic-inorganic chromophore based on ferrocene was synthesized. In addition to a detailed synthesis description the article describes complex quantum chemical and experimental (UV-VIS and electrochemical) studies of the redox and chromophore characteristics. The properties studied include the diffusion coefficient as well as solvatochromic effects in solvents differing in polarity, namely dichloromethane, propylene carbonate and acetonitrile. The experimental results are discussed within a framework of theoretical description at the DFT and TDDFT (6-31G(df,p)) levels of theory, with the PCM solvation model. Accuracy of B3LYP and BLYP functionals in reproducing orbital energy levels and optical transitions of the title molecule is briefly discussed.
Institut für Organische Chemie, Universität Tübingen, Auf der Morgenstelle 18, D-72076 Tübingen, Germany.
Judith
J
Schäfer
Miriam
M
Scheurer
Bernd
B
Speiser
Wojciech
W
Kuźnik
I V
IV
Kityk
D003198:Computer Simulation; D004058:Diffusion; D004563:Electrochemistry / Q000379:methods*; D005029:Ethylenediamines / Q000138:chemical synthesis / Q000737:chemistry*; D005296:Ferrous Compounds / Q000737:chemistry*; D008752:Methylene Chloride / Q000737:chemistry; D008958:Models, Molecular; D055620:Optical Phenomena; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet
D005029:Ethylenediamines; D005296:Ferrous Compounds; C575558:N-ferrocenoyl-N'-omega-decenoyl-ethylenediamine; D012997:Solvents; D008752:Methylene Chloride; C031234:ethylenediamine