Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N2, OH2, NCH, SH2, NH3, PH3, CO and CNH)

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.

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 ...

Linear free energy relationships in halogen bonds 3

Four models of halogen bonds were used to quantify this bond using the DFT B97D/6-311+G(d) computational level: para-substituted iodobenzenes, paraand meta-substituted bromobenzenes complexed with three simple Lewis bases (NH3, NCH and CNH), 1-bromo-4-substituted-bicyclo[2.2.2]octanes with NH3 and 3and 4-substituted pyridines complexed with BrCl and BrF. In addition, the combination of the para...

Vibrational spectra of water complexes with H2, N2, and CO

Ab initio calculations are carried out on the H2O•••N2, H2O•••H2, and H2O•••CO complexes. Infrared spectra of the complexes are investigated, with an emphasis on the effect of weak bonding on the frequencies and the infrared intensities of the monomers. Connections are explored between the computational results and the experimentally measured infrared spectra of ice surfaces covered by H2, N2, ...

Ab initio comparison of H bonds and Li bonds. Complexes of LiF, LiCl, HF, and HCl with NH3

Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.

A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond. While the first one is more stab...