A theoretical study of the HnF4−nSi:N-base (n = 1–4) tetrel-bonded complexes

Regular Article

DOI: 10.1007/s00214-017-2069-z

Cite this article as:
Marín-Luna, M., Alkorta, I. & Elguero, J. Theor Chem Acc (2017) 136: 41. doi:10.1007/s00214-017-2069-z
  • 60 Downloads
Part of the following topical collections:
  1. 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016)

Abstract

Tetrel-bonded complexes of HnF4−nSi 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 sp3 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.

Keywords

Tetrel bond σ-Hole Nitrogen bases Fluorosilanes MP2 calculations 

Supplementary material

214_2017_2069_MOESM1_ESM.doc (5.9 mb)
Supplementary material 1 (DOC 6013 kb)

Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  1. 1.Departamento de Química OrgánicaUniversidad de VigoVigoSpain
  2. 2.Instituto de Química MédicaCSICMadridSpain

Personalised recommendations