S Scheiner - The Journal of Physical Chemistry A, 2017 - ACS Publications
Quantum calculations are used to examine the properties of heterodimers formed by a series of tetrel-containing molecules with NH3 as universal Lewis base. TH4 was taken as a …
Ab initio calculations are employed to assess the relative strengths of various noncovalent bonds. Tetrel, pnicogen, chalcogen, and halogen atoms are represented by third-row atoms …
S Scheiner, J Lu - Chemistry–A European Journal, 2018 - Wiley Online Library
The additional substituents arising from hypervalency present a number of complicating issues for the formation of noncovalent bonds. The XF5 molecule (X= Cl, Br, I) was allowed …
A series of TF4 and ZF5 molecules (T= Si, Ge, Sn and Z= P, As, Sb) were allowed to engage in tetrel and pnicogen bonds, respectively, with NH3, pyrazine, and HCN. The interaction …
S Scheiner - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
The ability of a tetrel atom to serve in the capacity of electron donor in a σ-hole noncovalent bond is tested by quantum calculations. The donor molecule TMH3 contains a metal atom M …
I Bhattacharya, P Banerjee - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Binary complex formation between silicon tetrachloride (SiCl4) and formic acid (FA) has been observed in an argon matrix environment. Such complex formation manifests as …
S Scheiner - The Journal of Physical Chemistry A, 2018 - ACS Publications
The tetravalent character of tetrel atoms leaves only limited room for an incoming nucleophile to approach and engage in a noncovalent bond with a tetrel atom. Any such …
In this manuscript we have combined a CSD (Cambridge Structural Database) analysis with theoretical calculations (RI-MP2/def2-TZVP level of theory) to study the importance of …
S Scheiner - The Journal of Physical Chemistry A, 2017 - ACS Publications
Receptors for halide anions are constructed based on the imidazolium unit and then replacing the H-bonding C–H group first by halogen-bonding C–I and then by tetrel-bonding …