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The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

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Abstract

We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with additional explicit water molecules hydrogen-bonded to the solute. We observe that the solvent causes considerable changes in the predicted magnetic shieldings and that the results depend significantly on the number of solvent molecules included in the quantum mechanical treatment.

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Acknowledgements

MCC acknowledge financial support to the present research from CONICET (PIP0369) and Universidad de Buenos Aires (UBACYT,W197), PFP acknowledge financial support from CONICET and UNNE (PI:F002-15 Res.1017/15); and SPAS thanks the Danish Center for Scientific Computing (DCSC) and the TWAS Visiting Expert Programme (F.R. 3240301376) for financial support.

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Authors and Affiliations

  1. Departamento de Física, FCEyN, UBA and IFIBA, Conicet, Ciudad Universitaria, Buenos Aires, 1428, Argentina

    María C. Caputo

  2. Department of Physics - IMIT, Northeastern University - Conicet, Corrientes, W3404 AAS, Argentina

    Patricio F. Provasi

  3. Department of Chemistry, University of Copenhagen, Copenhagen ∅, Denmark

    Stephan P. A. Sauer

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  1. María C. Caputo
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  2. Patricio F. Provasi
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  3. Stephan P. A. Sauer
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Correspondence to María C. Caputo.

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Caputo, M.C., Provasi, P.F. & Sauer, S.P.A. The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water. Theor Chem Acc 137, 88 (2018). https://doi.org/10.1007/s00214-018-2261-9

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