Hydrogen bonding in HCN…HF, HCN…HCl, CH3CN…HF and CH3CN…HC1; an ab initio SCF-MO studydoi:10.1016/0378-4487(81)80002-7Large scale gaussian orbital SCF-MO results are reported for the title hydrogen-bonded complexes. Calculated R(N…H) distances, hydrogen bond dissociation energies and...
The experimental angular geometry is in excellent agreement with that predicted by the Buckingham–Fowler electrostatic model which gives &Jgr;=27°. 展开 关键词: Chemical bonds Hydrogen bonding Microwave spectra Ground states Microwave molecular spectra ...
Hydrogen bonding in infinite (HF)∞ and (HCl)∞ bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of nonadditive many-body interactions between the monomers ...
The strength of hydrogen bonding to metal-bound ligands can contribute to changes in the redox behaviour of metal centres A series of nine tripodal tetradentate ligands based on tris(pyridyl-2-methyl)amine TPA with hydrogen bond donors R in one, two and three of the pyridine 6... JCM Rivas...
Hydrogen bonding is a central concept in chemistry and biochemistry, and so it continues to attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison with the well-studied water dimer, in unprecedented detail. We record a m
It is found that the (ClHCl)− is nearly as stable as the (HOHOH)− species but that the stabilities of the higher Cl−(HCl)n clusters decreases much more rapidly than that of OH−(H2O)n. The initial strong interaction in (ClHCl) is assumed to be due to the high ...
Localized molecular orbital studies of hydrogen bonding in hydrogen fluoride (HF2-), hydrogen chloride (HCl2-), hydrogen fluoride chloride (HFCl-), monoprotonated chlorine, and hydrogen fluoride (HF2) moleculestheory, structureNo abstract is available for this article.doi:10.1002/chin.198445001SAN...
Re:Hydrogen bonding « Reply #5 on: November 11, 2004, 01:09:19 PM » Hydrogen does bond to chlorine. This is the case in HCl, a very corrosive gas that dissolves readily in water forming hydrochloric acid. HCl doesn't exhibit hydrogen bonding, because as stated earlier, the chlori...
An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in molecules The nature, energetics and mechanism of BASE-HF hydrogen bonding (where BASE = OC, SC, N2, HCN, H3N, O3, SCO, CO2, N2O, SO2, H2CO, H2O, HF, H3P, H2S and HC... MT Carroll,RFW Bader...
The reactions of HOCl with HCl on water clusters have been theoretically investigated.Ab initiocalculations indicate that hydrogen bond and cooperative effect play an essential role in the reactions; that the reaction barrier of HOCl with cyclic(H2O)n.HClcluster is the least atn=3and that the ion...