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A theoretical study of the H n F4−n Si:N-base (n = 1–4) tetrel-bonded complexes

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Abstract

Tetrel-bonded complexes of H n F4−n Si with a N-base for n = 0–4 were explored by MP2 calculations. Configurations with H–Si···N and F–Si···N linear or nearly linear alignment in complexes were considered. Nine sp 3 hybridized nitrogen bases NH3, NH2Cl, NH2F, NHCl2, NCl3, NFCl2, NHF2, NF2Cl, NF3 and nine sp ones NCNH2, NCCH3, NCOH, NP, NCCl, NCH, NCF, NCCN, N2 have been studied. It is shown that binding energies of the complexes depend strongly on the nature of the base involved in the complex. Complexes with NH3 bases present the highest binding energies. In the stronger complexes, the silicon molecules suffer important geometrical distortions. NBO and AIM methodologies have been applied in order to describe properly the intermolecular Si···N contact. F atoms in equatorial position at silicon acid provoke a deviation from linearity of the Si···N electron density bond path trajectory.

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Acknowledgements

This work was carried out with financial support from the Ministerio de Economía y Competitividad (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (Project FOTOCARBON, ref S2013/MIT-2841). Computer, storage and other resources from the CTI (CSIC) are gratefully acknowledged.

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Authors and Affiliations

  1. Departamento de Química Orgánica, Universidad de Vigo, Vigo, Spain

    Marta Marín-Luna

  2. Instituto de Química Médica, CSIC, Juan de la Cierva, 3, 27006, Madrid, Spain

    Marta Marín-Luna, Ibon Alkorta & José Elguero

Authors
  1. Marta Marín-Luna
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  2. Ibon Alkorta
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  3. José Elguero
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Correspondence to Marta Marín-Luna or Ibon Alkorta.

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Published as part of the special collection of articles derived from the 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016).

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Marín-Luna, M., Alkorta, I. & Elguero, J. A theoretical study of the H n F4−n Si:N-base (n = 1–4) tetrel-bonded complexes. Theor Chem Acc 136, 41 (2017). https://doi.org/10.1007/s00214-017-2069-z

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