Special Issue "Tetrel Bonds"
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 30 September 2018
The replacement of the bridging H atom in H-bonds by a multitude of other, more electronegative, atoms has led to rapidly-increasing study of related noncovalent bonds, generally known as halogen, chalcogen, and pnicogen bonds. It has recently been recognized that elements of the tetrel family (C, Si, Ge, Sn, Pb) also engage in such bonds, wherein the tetrel atom serves as electron acceptor to an incoming Lewis base, and that these bonds can be quite strong. This Special Issue will delve into the many facets of tetrel bonds: The factors determining their strength, their geometrical requirements, various phenomena in which they play an outsized role, and the means by which they can be detected and measured.
Prof. Dr. Steve Scheiner
Manuscript Submission Information
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- noncovalent bond
- charge transfer
- molecular electrostatic potential
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Author: Mehdi D. Esrafili
Affiliation: Department of Chemistry University of Maragheh Maragheh, Iran
Tentative title: Very strong tetrel bonds: Theoretical aspects and experimental evidences
Author: Sławomir J. Grabowski
Affiliation: Faculty of Chemistry, University of the Basque Country and Donostia
International Physics Center (DIPC), P.K. 1072 20080 Donostia (Spain)
IKERBASQUE, Basque Foundation for Science 48011 Bilbao (Spain)
Title: Tetrel bonds with π-electron systems acting as Lewis bases – theoretical results and their experimental analogs in crystal structures
Abstract: MP2/aug-cc-pVTZ and MP2/aug-cc-pVQZ calculations were carried out for the FZH3…B complexes (Z = C, Si, Ge, Sn and Pb; B = C2H2, C2H4, C6H6 and C5H5-; relativistic effects taken into account for Ge, Sn and Pb elements ). These calculations are supported by other theoretical approaches; decomposition of the energy of interaction scheme, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) method. The results show that the tetrel bonds with π-electrons as the Lewis bases are classified as links between single centers, i.e. Z…C (C is an atom of the π-electron system) but not as the Z…π interactions where F-Z bond is directed to the mid-point (or nearly so) of any CC bond of the Lewis base. The analogues systems with Z…C interactions were found in the Cambridge Structural Database (CSD). It was found that the strength of interaction increases with the increase of the atomic number of the tetrel element; besides for heavier tetrel elements the tetrahedral structure of FZH3 is more deformed towards the structure with the planar ZH3 fragment.
Author: Qingzhong Li
Affiliation: The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People's Republic of China.
Tentative title: Comparison of σ-hole and π-hole tetrel bonds of borazine with TH3F and F2TO
Tentative abstract: In this paper, we are interested in the tetrel bonding interactions between borazine and TH3F/F2TO (T = C and Si). Borazine can provide three base centers to bind with the σ-hole in TH3F and the π-hole in F2TO, including the ring center, the N atom, and the B-H bond. Do these three base centers of borazine form a stable complex with TH3F and F2TO? Which can forms the strongest tetrel bond with TH3F and F2TO? Does the relative strength of the σ-hole and π-hole interactions have dependence on the nature of a base? The geometric, energetic, and electronic properties of the minima complexes have been characterized and discussed. The origin of σ-hole and π-hole interactions has been unveiled by means of energy decomposition.
Author: Wiktor Zierkiewicz
Affiliation: Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland
Tentative title: Open and closed-shell complexes of Rgn (where Rg= Cu, Ag, Au and n= 2 - 6 ) with ammonia and hydrogen cyanide stabilized by regium bond
Author: Antonio Frontera Beccaria
Affiliation: Universidad de las Islas Baleares
Tentative title: Tetrel bonding interactions in perhalopentasilolanes and perhalohexasilinanes: a combined ab initio and CSD study.
Abstract: In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of perhalopentasilolanes and perhalohexasilinanes to establish tetrel bonding interactions. A preliminary CSD inspection revealed that perhalopentasilolanes and perhalohexasilinanes moieties have strong ability to establish ten and twelve tetrel bonding interactions simultaneously. In order to analyze these two relevant structural motifs, we have used a series of perhalopentasilolanes and perhalohexasilinanes derivatives and anions as electron donors. Besides, we have carried out “atoms in molecules” (AIM) and natural bonding orbital (NBO) analyses to further characterize the tetrel bonding interactions described herein.
Author: Sharon Priya Gnanasekar and Elangannan Arunan
Affiliation: Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India
Tentative title: Carbon Bond – Tetrel Bond: Computational Studies on TH5+ (T = C/Si/Ge)
Tentative abstract: Pentacoordinate carbon has long been sought after and the elusive prototype is CH5+. Current understanding of its structure indicates that it could be loosely characterized as CH3+•••H2 complex. However, previous Atoms in Molecule theoretical analysis showed three short and two long C-H bonds, and no H-H bond and naturally no ‘carbon bond’ between C in CH3+ and H2. Our current work on SiH5+ and GeH5+ reveal that they look more like TH3+•••H2 complex, revealing tetrel bonds between the T atom in TH3+ and the bond critical point in H2. Our article will focus on these and similar systems and compare the tetrel bonds formed by C/Si/Ge.
Author: Elfi Kraka
Affiliation: Professor and Chair
Computational and Theoretical Chemistry Group CATCO (http://smu.edu/catco/)
Department of Chemistry Dedman College SMU, Southern Methodist University
3215 Daniel Ave
Tentative title: Tetrel bond strength - A quantitative assessment based on vibrational spectroscopy
Tentative abstract: The tetrel bond strength of a set of complexes involving sp3 and sp2 hybridized C and Si atoms will be determined quantitatively with
the help of the local stretching force constant associated with the tetrel bond, computed at the CCSD level of theory. The nature of tetrel bonding interactions and the underlying bonding mechanism will be investigated on the basis of the analysis of electron and energy densities, molecular electrostatic potentials, molecular orbitals and natural bond orbitals. Similarities and differences between tetrel bonding and other weak interactions such as pnicogen, chalcogen and halogen bonding in neutral and anionic complexes will be discussed in detail. The importance of tetrel bonding for crystal engineering and biological systems will be explored.