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Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory

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Transition Metals in Coordination Environments

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 29))

Abstract

In the field of B\(_{12}\) chemistry, absorption spectroscopy, hand in hand with computational modeling, has played an important role in describing electronically excited states of vitamin B\(_{12}\) derivatives, also known as cobalamins. This chapter focuses on the current understanding of absorption properties of cobalamins from both spectroscopic and computational points of views. The main emphasis is on methylcobalamin (MeCbl), adenosylcobalamin (AdoCbl), and cyanocobalamin (CNCbl). In addition, we will discuss some other unique derivatives including antivitamins, non-alkyl cobalamins, as well as reduced and super-reduced forms. Due to the complexity and the size of these systems, computational analysis is almost exclusively represented by density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. Proper DFT functional choice is paramount in predicting electronic transitions and simulating the full spectrum reliably. At this juncture in the field of B\(_{12}\) chemistry, it is indisputable that the BP86 functional is the proper choice for the assessment of the electronically excited states of cobalamins.

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Authors and Affiliations

  1. Department of Chemistry, University of Louisville, 2320 South Brook Street, Louisville, KY, 40292, USA

    Megan J. Toda & Pawel M. Kozlowski

  2. Advanced Materials Engineering and Modelling Group, Department of Chemistry, Wroclaw University of Science and Technology, Wyb. Wyspianskiego 27, 50-370, Wrocław, Poland

    Tadeusz Andruniów

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  1. Megan J. Toda
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  2. Pawel M. Kozlowski
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  3. Tadeusz Andruniów
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Correspondence to Megan J. Toda or Tadeusz Andruniów .

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Editors and Affiliations

  1. Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland

    Ewa Broclawik

  2. Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Kraków, Poland

    Tomasz Borowski

  3. Faculty of Chemistry, Jagiellonian University, Kraków, Poland

    Mariusz Radoń

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Toda, M.J., Kozlowski, P.M., Andruniów, T. (2019). Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory. In: Broclawik, E., Borowski, T., Radoń, M. (eds) Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics, vol 29. Springer, Cham. https://doi.org/10.1007/978-3-030-11714-6_8

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