Electrochemistry and DFT simulation of optical spectra of N-ferrocenoyl-N'-ω-decenoyl-ethylenediamine.

Authors :: Schäfer J
Scheurer M
Speiser B
Kuźnik W
Kityk IV
Source :: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2012 Sep; Vol. 95, pp. 193-8. Date of Electronic Publication: 2012 Apr 23.
Publication Year :: 2012
Abstract: 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.<br /> (Copyright © 2012 Elsevier B.V. All rights reserved.)

Subjects :: Diffusion
Ethylenediamines chemical synthesis
Methylene Chloride chemistry
Solvents chemistry
Spectrophotometry, Ultraviolet
Computer Simulation
Electrochemistry methods
Ethylenediamines chemistry
Ferrous Compounds chemistry
Models, Molecular
Optical Phenomena
Quantum Theory

Language :: English
ISSN :: 1873-3557
Volume :: 95
Database :: MEDLINE
Journal :: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Publication Type :: Academic Journal
Accession number :: 22634409
Full Text :: https://doi.org/10.1016/j.saa.2012.04.039

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