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

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.

Hydrogen-bond Energies in the Crystalline State

Nature ◽  
1963 ◽  
Vol 200 (4908) ◽  
pp. 776-777 ◽  
Author(s):  
MANSEL DAVIES ◽  
BRIAN KYBETT
Keyword(s):  
Hydrogen Bond ◽  
Crystalline State ◽  
Bond Energies ◽  
Hydrogen Bond Energies
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