The hydrogen bond energies of the bihalide ions XHX− and YHX−

1985 ◽  
Vol 63 (7) ◽  
pp. 1399-1406 ◽  
Author(s):  
G. Caldwell ◽  
P. Kebarle
Keyword(s):  
Hydrogen Bond ◽  
Gas Phase ◽  
Free Energies ◽  
Bond Energies ◽  
Solvation Energies ◽  
Complete Set ◽  
Lattice Energies ◽  
Gas Phase Ion ◽  
Hydrogen Bond Energies

Experimental measurements of the gas phase ion equilibria X− + HX = XHX−, X−(HX)n−1 + HX = X−(HX)n, and X− + HY = XHY where X, Y = Cl, Br, I, with a high pressure mass spectrometer, combined with the recent determination of F− + HF = FHF− by Larson and McMahon, provide a very complete set of hydrogen bond dissociation enthalpies and free energies for the hydrogen bihalide ions. The bond energy trends in the different XHX− and XHY− are discussed. The data can be used also for the evaluation of lattice energies of salts containing the bihalide ions and for determinations of the solvation energies of these ions.

The Hydrogen Bond Energies in ClHCl− and Cl−(HCl)n

1974 ◽  
Vol 52 (13) ◽  
pp. 2449-2453 ◽  
Author(s):  
R. Yamdagni ◽  
P. Kebarle
Keyword(s):  
Gas Phase ◽  
Equilibrium Constants ◽  
Bond Energies ◽  
Gas Phase Reactions ◽  
Weakly Bound ◽  
Pulsed Electron Beam ◽  
Large N ◽  
Different Temperatures ◽  
Hydrogen Bond Energies

The equilibrium constants for the gas phase reactions: Cl−(HCl)n = Cl−(HCl)n−1 + HCl, (n, n−1) were measured at different temperatures with a pulsed electron beam high pressure mass spectrometer. This allowed determination of ΔGn,n−10, ΔHn,n−10, and ΔSn,n−10 for reactions with n = 1 to n = 4. The enthalpy change for the reaction: (ClHCl)− = Cl− + HCl was ΔH1.00 = 23.7 kcal/mol. This value is much higher than the literature value of 14.2 kcal/mol based on Born cycles. The stabilities of the Cl−(HCl)n clusters are compared with those of OH−(H2O)n and Cl−(H2O)n measured earlier. 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 polarizability of Cl. For large n this effect becomes unimportant. Cl−HOH is much more weakly bound than (ClHCl)−, however, at high n the Cl−(H2O)n interactions become more favorable.

Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation

1993 ◽  
Vol 115 (21) ◽  
pp. 9620-9631 ◽  
Author(s):  
Wendy D. Cornell ◽  
Piotr Cieplak ◽  
Christopher I. Bayly ◽  
Peter A. Kollman
Keyword(s):  
Hydrogen Bond ◽  
Free Energies ◽  
Bond Energies ◽  
Hydrogen Bond Energies ◽  
Conformational Energies
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