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  High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

Poidevin, C., Stoychev, G. L., Ripplinger, C., & Auer, A. A. (2022). High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants. Journal of Chemical Theory and Computation, 18(4), 2408-2417. doi:10.1021/acs.jctc.1c01095.

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 Creators:
Poidevin, Corentin1, Author              
Stoychev, Georgi L.2, Author              
Ripplinger, Christoph3, Author
Auer, Alexander A.1, Author              
Affiliations:
1Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705              
2Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              
3FAccTs GmbH, Rolandstr. 67, 50677 Köln, Germany, ou_persistent22              

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 Abstract: In this work, we present a quantum mechanics/molecular mechanics (QM/MM) approach for the computation of solid-state nuclear magnetic resonance (SS-NMR) shielding constants (SCs) for molecular crystals. Besides applying standard-DFT functionals like GGAs (PBE), meta-GGAs (TPSS), and hybrids (B3LYP), we apply a double-hybrid (DSD-PBEP86) functional as well as MP2, using the domain-based local pair natural orbital (DLPNO) formalism, to calculate the NMR SCs of six amino acid crystals. All the electronic structure methods used exhibit good correlation of the NMR shieldings with respect to experimental chemical shifts for both 1H and 13C. We also find that local electronic structure is much more important than the long-range electrostatic effects for these systems, implying that cluster approaches using all-electron/Gaussian basis set methods might offer great potential for predictive computations of solid-state NMR parameters for organic solids.

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Language(s): eng - English
 Dates: 2021-10-312022-03-302022-04-12
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.1c01095
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Abbreviation : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 18 (4) Sequence Number: - Start / End Page: 2408 - 2417 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832