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    Université de Fribourg

    Quantum-Chemical simulation of ¹H NMR spectra. 2. comparison of DFT-Based procedures for computing proton–proton coupling constants in organic molecules

    Bally, Thomas ; Rablen, Paul R.

    In: The Journal of Organic Chemistry, 2011, vol. 76, no. 12, p. 4818–4830

    The performance of 250 different computational protocols (combinations of density functionals, basis sets and methods) was assessed on a set of 165 well-established experimental ¹H–¹H nuclear coupling constants (JH–H) from 65 molecules spanning a wide range of “chemical space”. Thereby we found that, if one uses core-augmented basis sets and allows for linear scaling...

    Université de Fribourg

    Calculating accurate proton chemical shifts of organic molecules with density functional methods and modest basis sets

    Jain, Rupal ; Bally, Thomas ; Rablen, Paul R.

    In: The Journal of Organic Chemistry, 2009, vol. 74, no. 11, p. 4017–4023

    The purpose of this paper is to convince practitioners of ¹H NMR spectroscopy to consider simple quantum chemical calculations as a viable option to aid them in the assignment of their spectra. To this end, it is demonstrated, on a test set of 80 conformationally stable molecules of various kinds carrying different functional groups, that, in contrast to what is claimed in the literature, large...

    Université de Fribourg

    Amide neighbouring-group effects in peptides: phenylalanine as relay amino acid in long-distance electron transfer

    Nathanael, Joses G. ; Gamon, Luke F. ; Cordes, Meike ; Rablen, Paul R. ; Bally, Thomas ; Fromm, Katharina M. ; Giese, Bernd ; Wille, Uta

    In: ChemBioChem, 2018, vol. 19, no. 9, p. 922–926

    In nature, proteins serve as media for long‐distance electron transfer (ET) to carry out redox reactions in distant compartments. This ET occurs either by a single‐step superexchange or through a multi‐step charge hopping process, which uses side chains of amino acids as stepping stones. In this study we demonstrate that Phe can act as a relay amino acid for long‐distance electron...