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Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution

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Abstract

The UV-Vis spectra of series of polymethylmethacrylate (PMMA) copolymers with attached trans-azobenzene derivatives were measured in 1,1,2-trichloroethane. In order to gain some insight into the recorded spectra, the quantum chemical calculations were performed for the substituted azobenzenes using both configuration interaction with single excitations method (CIS) as well as density functional theory (DFT) with B3LYP and PBE0 functionals. The calculations were performed in solvent. In particular, we found that the PBE0 excitation energies are in very good agreement with the experimental data.

The plots of orbital contour surfaces for molecule II. The molecular orbitals were calculated at the PBE0/6-311++G(d,p) level of theory. The upper plot presents contour surface of HOMO and the lower presents contour surface of LUMO. Shown are the contour surfaces of orbital amplitude 0.04 (red) and -0.04 (blue)

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Acknowledgements

The calculations have been carried out in Poznan Supercomputing and Networking Center (PCSS). This research was supported by the grant 3 T08E08430 from the Ministry of Education and Science. One of the authors (R.Z.) is scholarship holder of the Foundation for Polish Science (edition 2006).

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Authors and Affiliations

  1. Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-950, Bydgoszcz, Poland

    Robert Zaleśny & Piotr Cysewski

  2. Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland

    Katarzyna Matczyszyn & Wojciech Bartkowiak

  3. Research Group for Modeling and Synthesis of Novel Materials, Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100, Toruń, Poland

    Anna Kaczmarek

Authors
  1. Robert Zaleśny
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  2. Katarzyna Matczyszyn
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  3. Anna Kaczmarek
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  4. Wojciech Bartkowiak
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  5. Piotr Cysewski
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Correspondence to Robert Zaleśny.

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Zaleśny, R., Matczyszyn, K., Kaczmarek, A. et al. Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution. J Mol Model 13, 785–791 (2007). https://doi.org/10.1007/s00894-007-0199-2

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  • DOI: https://doi.org/10.1007/s00894-007-0199-2

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