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Title: Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution
Authors: Imamura, Kosuke
Yamazaki, Takeshi
Yokogawa, Daisuke
Higashi, Masahiro  kyouindb  KAKEN_id  orcid (unconfirmed)
Sato, Hirofumi  kyouindb  KAKEN_id  orcid (unconfirmed)
Author's alias: 東, 雅大
佐藤, 啓文
Issue Date: May-2020
Publisher: AIP Publishing
Journal title: The Journal of Chemical Physics
Volume: 152
Issue: 19
Thesis number: 194102
Abstract: A new method for calculating nuclear magnetic shielding in solutions is developed based on the reference interaction site model self-consistent field (RISM-SCF) with spatial electron density distribution (SEDD). In RISM-SCF-SEDD, the electrostatic interaction between the solute and the solvent is described by considering the spread of electron to obtain more realistic electronic structure in solutions. It is thus expected to allow us to predict more quantitative chemical shifts of a wide variety of chemical species in solutions. In this study, the method is applied to a water molecule in water and is validated by examining the dependence of the solvent temperature and density on chemical shifts. The dependence of solvent species is also investigated, and more accurate results are obtained for polar solvents compared to the previous RISM-SCF study. Another application example of this method is the 15N chemical shifts of two azines in water, which is difficult to predict with the polarizable continuum model (PCM). Our results are in good agreement with the previous quantum mechanical/molecular mechanics study and experimental results. It is also shown that our method gives more realistic results for methanol and acetone than the PCM.
Rights: © 2020 Author(s).
The full-text file will be made open to the public on 18 May 2021 in accordance with publisher's 'Terms and Conditions for Self-Archiving'.
DOI(Published Version): 10.1063/5.0008903
Appears in Collections:Journal Articles

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