Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

Authors

  • Christian Ochsenfeld Prof. Dr.,

    1. Institut für Physikalische und Theoretische Chemie, Abteilung für Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany, Fax: (+49) 7071-29-5490
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  • Jörg Kussmann,

    1. Institut für Physikalische und Theoretische Chemie, Abteilung für Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany, Fax: (+49) 7071-29-5490
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  • Felix Koziol Dr.

    1. Institut für Physikalische und Theoretische Chemie, Abteilung für Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany, Fax: (+49) 7071-29-5490
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  • We thank Prof. Dr. Reinhart Ahlrichs (Universität Karlsruhe, Germany) for the possibility of using the program TURBOMOLE for the initial comparison of NMR data obtained with our new NMR program. The authors also thank Prof. Dr. Frank-Gerrit Klärner (Universität Essen, Germany) for providing the experimental NMR spectrum of nicotinamide within a molecular clip displayed in the title figure. C.O. further acknowledges financial support by an Emmy Noether research grant of the DFG (“Deutsche Forschungsgemeinschaft”). In addition, the authors thank Sun Microsystems for their financial contribution towards the cost of color reproductions of the cover page and within this work.

Abstract

original image

A method for the calculation of NMR shieldings is presented, which allows for the first time the study of molecular systems with one thousand and more atoms at the ab initio level (see picture), by reducing the computational scaling from cubic to linear. This opens new possibilities for the often difficult assignment of experimental NMR spectra.

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