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pmid: 29065546
pmc: PMC6151704
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 (N2, CO, HC≡CH, CH2=CH2, C3H6, PH3, H2S, HCN, H2O, H2CO and NH3) and 23 Lewis acids (HF, HCl, HBr, HC≡CH, HCN, H2O, F2, Cl2, Br2, ClF, BrCl, H3SiF, H3GeF, F2CO, CO2, N2O, NO2F, PH2F, AsH2F, SO2, SeO2, SF2, and SeF2) 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.
Models, Molecular, geometry, Nucleophilicity, Organic chemistry, Geometry, nucleophilicity, Binary complexes, Article, Dissociation energies, Noncovalent bonds, QD241-441, Halogens, Lewis Bases, Electrophilicity, dissociation energies, Lewis Acids, ab initio calculations, noncovalent bonds; binary complexes; dissociation energies; nucleophilicity; electrophilicity; <i>ab initio</i> calculations; geometry, binary complexes, Hydrogen Bonding, 540, Chalcogens, Quantum Theory, Thermodynamics, Ab initio calculations, noncovalent bonds, electrophilicity, Hydrogen
Models, Molecular, geometry, Nucleophilicity, Organic chemistry, Geometry, nucleophilicity, Binary complexes, Article, Dissociation energies, Noncovalent bonds, QD241-441, Halogens, Lewis Bases, Electrophilicity, dissociation energies, Lewis Acids, ab initio calculations, noncovalent bonds; binary complexes; dissociation energies; nucleophilicity; electrophilicity; <i>ab initio</i> calculations; geometry, binary complexes, Hydrogen Bonding, 540, Chalcogens, Quantum Theory, Thermodynamics, Ab initio calculations, noncovalent bonds, electrophilicity, Hydrogen
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