Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B?A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds.

ABSTRACT: It is shown that the dissociation energy D e for the process B?A = B + A for 250 complexes B?A composed of 11 Lewis bases B (N?, CO, HC?CH, CH?=CH?, C?H?, PH?, H?S, HCN, H?O, H?CO and NH?) and 23 Lewis acids (HF, HCl, HBr, HC?CH, HCN, H?O, F?, Cl?, Br?, ClF, BrCl, H?SiF, H?GeF, F?CO, CO?, N?O, NO?F, PH?F, AsH?F, SO?, SeO?, SF?, and SeF?) can be represented to good approximation by means of the equation D e = c ' N B E A , in which N B is a numerical nucleophilicity assigned to B, E A is a numerical electrophilicity assigned to A, and c ' is a constant, conveniently chosen to have the value 1.00 kJ mol^-1 here. The 250 complexes were chosen to cover a wide range of non-covalent interaction types, namely: (1) the hydrogen bond; (2) the halogen bond; (3) the tetrel bond; (4) the pnictogen bond; and (5) the chalcogen bond. Since there is no evidence that one group of non-covalent interaction was fitted any better than the others, it appears the equation is equally valid for all the interactions considered and that the values of N B and E A so determined define properties of the individual molecules. The values of N B and E A can be used to predict the dissociation energies of a wide range of binary complexes B?A with reasonable accuracy.

SUBMITTER: Alkorta I 

PROVIDER: S-EPMC6151704 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature