Computer-Aided Molecular Design of Hydrogen Bond Equivalents of Nucleobases: Theoretical Study of Substituent Effects on the Hydrogen Bond Energies of Nucleobase Pairs

2003 ◽  
Vol 2003 (14) ◽  
pp. 2577-2584 ◽  
Author(s):  
Shun-ichi Kawahara ◽  
Tadafumi Uchimaru
Keyword(s):  
Hydrogen Bond ◽  
Theoretical Study ◽  
Molecular Design ◽  
Substituent Effects ◽  
Bond Energies ◽  
Computer Aided ◽  
Hydrogen Bond Energies

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

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.

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