About the statistical analysis of theoretically calculated values


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.

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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.

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Correspondence to José Elguero.

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Elguero, J., Elguero, E. About the statistical analysis of theoretically calculated values. Struct Chem 30, 283–287 (2019). https://doi.org/10.1007/s11224-018-1201-6

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  • Polynomial
  • Morse equation
  • NMR properties
  • Spin-spin coupling constants