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Structural Chemistry

, Volume 30, Issue 1, pp 283–287 | Cite as

About the statistical analysis of theoretically calculated values

  • José ElgueroEmail author
  • Eric Elguero
Original Research

Abstract

From examples of our papers, we will show that theoretically calculated properties’, mainly spin-spin coupling constants, dependence with the distance presents a profile that is similar to the Morse potential energy function. This kind of function should be preferred to polynomial regression models.

Keywords

Polynomial Morse equation NMR properties Spin-spin coupling constants 

Notes

Funding

This work was carried out with financial support from the Ministerio de Economía, Industria y Competitividad of Spain (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (S2013/MIT2841, Fotocarbon). Computer, storage, and other resources from the CTI (CSIC) are gratefully acknowledged.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Instituto de Química Médica, CSICMadridSpain
  2. 2.MIVEGEC. - UMR (CNRS/IRD/UM) 5290MontpellierFrance

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