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Noncovalent Bonds between Tetrel Atoms
Author(s) -
Grabarz Anna,
Michalczyk Mariusz,
Zierkiewicz Wiktor,
Scheiner Steve
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000444
Subject(s) - chemistry , atom (system on chip) , crystallography , non covalent interactions , lewis acids and bases , molecule , atoms in molecules , ion , covalent bond , computational chemistry , stereochemistry , hydrogen bond , catalysis , organic chemistry , computer science , embedded system
The pairing of TFH 3 with a TH 2 CH 3 − anion, where T represents tetrel atoms C, Si, Ge, Sn, Pb, results in a strong direct interaction between the two T atoms. The interaction energy is sensitive to the nature of the two T atoms but can be as large as 90 kcal/mol. The noncovalent bond strength rises quickly as the basic T atom of the anion becomes smaller, or as the Lewis acid T grows larger, although there is less sensitivity to the latter atom. The electrostatic component makes up some 55–70 % of the total attraction energy. This term is well accounted for by simple combination of the maximum and minimum values of the molecular electrostatic potential of the Lewis acid and base units, respectively. The complexation induces a rearrangement in the TFH 3 molecule from tetrahedral to trigonal pyramidal. The associated deformation energy reduces the exothermicity of the complexation reaction. Electron density shift patterns reveal a density loss on the basic T atom, along with accompanying increases on the acidic T and its attached F atom.