Electronic structure and solvatochromism of merocyanines : NMR spectroscopic point of view

Kulinich, Andrii V.; Ishchenko, Alexander A.; Groth, Ulrich

Electronic structure and solvatochromism of merocyanines : NMR spectroscopic point of view

Dateien

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Datum

2007

Autor:innen

Kulinich, Andrii V.

Ishchenko, Alexander A.

Groth, Ulrich

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Spectrochimica Acta ; Part A / Molecular and Biomolecular Spectroscopy. 2007, 68(1), pp. 6-14. ISSN 1386-1425. Available under: doi: 10.1016/j.saa.2006.10.043

Zusammenfassung

1H and 13C NMR spectra of two series of malononitrile-based merocyanines, which possess positive and negative solvatochromism have been in detail investigated in low polar chloroform and polar dimethyl sulfoxide (DMSO). Careful attribution of signals in spectra has been made with the help of two-dimensional NMR experiments (COSY, NOESY, HMBC, and HMQC). Hence, the dependence of merocyanines electronic structure on their chemical structure and solvent nature has been studied by this powerful method. It has been shown that there exists a good correlation between the calculated charges on carbon atoms of a polymethine chain and their chemical shifts in 13C NMR spectra. The influence of solvent polarity on bond orders for dyes with positive and negative solvatochromism is also observed. The comparison of 13C NMR spectra of merocyanines and corresponding parent ionic dyes allows to determine their sign of solvatochromism irrespectively of electronic spectra, and also to find the key atoms of chromophore whose signals in 13C NMR spectra are most informative.

Fachgebiet (DDC)

540 Chemie

Schlagwörter

merocyanine, electronic structure, positive and negative solvatochromism, NMR spectroscopy

Zitieren

ISO 690

KULINICH, Andrii V., Alexander A. ISHCHENKO, Ulrich GROTH, 2007. Electronic structure and solvatochromism of merocyanines : NMR spectroscopic point of view. In: Spectrochimica Acta ; Part A / Molecular and Biomolecular Spectroscopy. 2007, 68(1), pp. 6-14. ISSN 1386-1425. Available under: doi: 10.1016/j.saa.2006.10.043

BibTex

@article{Kulinich2007Elect-1031,
  year={2007},
  doi={10.1016/j.saa.2006.10.043},
  title={Electronic structure and solvatochromism of merocyanines : NMR spectroscopic point of view},
  number={1},
  volume={68},
  issn={1386-1425},
  journal={Spectrochimica Acta  ;  Part A / Molecular and Biomolecular Spectroscopy},
  pages={6--14},
  author={Kulinich, Andrii V. and Ishchenko, Alexander A. and Groth, Ulrich}
}

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