Next Article in Journal
Review of the Magnetocaloric Effect in RMnO3 and RMn2O5 Multiferroic Crystals
Next Article in Special Issue
On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study
Previous Article in Journal
Disassembly of Faceted Macrosteps in the Step Droplet Zone in Non-Equilibrium Steady State
Article Menu
Issue 2 (February) cover image

Export Article

Open AccessArticle
Crystals 2017, 7(2), 43; doi:10.3390/cryst7020043

Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach

1
Faculty of Chemistry, University of the Basque Country and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Spain
2
IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain
Academic Editors: Peter Politzer and Jane S. Murray
Received: 19 January 2017 / Revised: 2 February 2017 / Accepted: 3 February 2017 / Published: 8 February 2017
(This article belongs to the Special Issue Analysis of Halogen and Other σ-Hole Bonds in Crystals)
View Full-Text   |   Download PDF [1924 KB, uploaded 9 February 2017]   |  

Abstract

Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural Bond Orbitals (NBO) approaches. The Z-tetrel atoms of complexes analysed interact through their σ-holes with nitrogen or arsenic Lewis base centres; these interactions correspond to the Z…N/As bond paths according to the QTAIM approach. The QTAIM and NBO results show that these interactions are relatively strong and they possess numerous characteristics of covalent bonds. The theoretical analysis is supported by the discussion on crystal structures which are characterized by the same type interactions. View Full-Text
Keywords: tetrel bond; σ-hole; Quantum Theory of “Atoms in Molecules”; Natural Bond Orbital (NBO) method; electron charge density shift tetrel bond; σ-hole; Quantum Theory of “Atoms in Molecules”; Natural Bond Orbital (NBO) method; electron charge density shift
Figures

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Grabowski, S.J. Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach. Crystals 2017, 7, 43.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Crystals EISSN 2073-4352 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top