20-May-2021 - Max-Planck-Institut für Kohlenforschung

Highly Accurate Results at Low Computational Cost

Researchers Succeed in Predicting NMR Parameters with DLPNO Approximation

Nuclear magnetic resonance (NMR) is one of the most important analytical techniques used in chemical, pharmaceutical, and biomedical research as well as in materials sciences. It provides detailed information about the structures of molecules in solution, which is, however, indirect. Hence, researchers often have to rely on tools from theoretical chemistry in order to properly interpret the complex experimental data. One of the primary sources of information in NMR spectra is the so-called “chemical shift” that exists for each atom in a molecule and depends on its surroundings. Quantum chemists simulate the chemical shift for each atom, in order to receive the full information content of NMR spectra. However, the methods used so far repeatedly reached their limits.

Previous results were often too inaccurate or needed high computational effort - the new DLPNO approximation significantly reduces the computational effort of exact methods

The combination of experiment and new theoretical methods leads to insights that would not have been accessible by other means. However, scientists often face a dilemma: efficient methods such as density functional theory - the workhorse of theoretical chemistry – regularly provide insufficient accuracy. High-accuracy wavefunction methods, in turn, require far more computational resources and their scope is restricted to molecules with only a few atoms – far too small for successful applications in pharmacy or biomedical research.

Researchers from the Department of Molecular Theory and Spectroscopy at the MPI für Kohlenforschung have now developed a new approach that brings a breakthrough. Their wave function method is based on the so-called domain based local pair natural orbital (DLPNO) framework, a concept developed by Frank Neese. In a recently published article, Stoychev et al. report how they succeeded in accurately calculating chemical shifts for systems with hundreds of atoms. Their new method saves computational time and opens up interesting perspectives for users, because in many areas of chemistry, the interpretation of NMR spectra is part of daily business.

More about MPI für Kohlenforschung
  • News

    Elegant experiments with light

    Scientists of the department of Homogeneous Catalysis have found a new elegant way to make use of photoredox catalysis. Researchers of the Max-Planck-Institut für Kohlenforschung have expanded the molecular toolbox for efficient, targeted syntheses: To do so, they use a very special catalys ... more

    One chemist to keep an eye on

    The American journal “Science news” awards ten young scientists each year as “scientists to watch”. Josep Cornellà, group leader at the Max-Planck-Institut für Kohlenforschung, is now one of them. For about one century the American magazine "Science News" has been reporting on current devel ... more

    More Sustainability with Mechanochemistry

    Flour, coffee or spices: Many people know the principle of a mill from the kitchen. But special mills are also used for research purposes in the laboratories of the Max-Planck-Institut für Kohlenforschung. The scientists are convinced that mechanochemistry can make the chemical industry mor ... more

  • Research Institutes

    Max-Planck-Institut für Kohlenforschung

    The Max-Planck-Institut für Kohlenforschung in Mülheim an der Ruhr, which was established almost 100 years ago, is one of the oldest institutes of the Max Planck Society. The Institute’s research, which is carried out by over 300 employees, focuses on the investigation of energy-efficient a ... more

More about Max-Planck-Gesellschaft