This free energy will be close to the theoretical maximum intrinsic binding energy of a hydrogen bond. It is found that the formation of a hydrogen bond is highly favorable in both aqueous and nonpolar solvents by a mean value of -26 kJ mol-1 in water and -32 kJ mol-1 in tetrachloro...
In ionic clusters, we observe a decrease of hydrogen bond strength with an increasing number of aromatic rings in the chromophor, whereas the neutral binding energy increases in this case. 展开 关键词: Experimental/ binding energy hydrogen bonds molecular clusters organic compounds Rydberg states ...
The binding energy (BE) order of the moststable neutral and cationic dimers have been found to be (H2Se···HOH) > (H2Se···HSH)> (H2Se···HSeH), and (H2Se···SeH2)+> (H2Se···SH2)+> (HSe···HOH2)+, respectively, by B3LYP/6-31++G(d,p) and MP2/aug-cc-pVTZ...
Table 1 gives the binding energies and bond lengths for these clusters. Figure 1 shows their geometries and symmetry groups.doi:10.1038/physci245031a0HARRISON, S. W.MASSA, L. J.SOLOMON, P.NatureHarrison SW, Massa LJ, Solomon P (1973) Binding energy and geometry of the hydrogen clusters ...
butalsoimprovetheaccuracyofbindingenergycalculation.Anewmodelintegratedwithhydrogen bondingpenaltyforfreeenergycalculationgivesarootmeansquareerrorof0.7kcal/molon74inhibitorsinthetraining setandof1.1kcal/molon64inhibitorsinthetestset.Moreover,anapplicationofhydrogenbondingpenaltyintoahigh throughputdockingcampaignforEphB4...
The hydrogen bond is a dipole-dipole bonding interaction between a hydrogen atom, which is covalently bonded to an electronegative atom (donor), and another electronegative atom (acceptor) [117]. The donor and acceptor atoms are normally oxygen, nitrogen or fluorine. The bond energy for a hydrog...
Binding energies for the van der Waals complexes in the minimum energy configuration obtained from ab initio calculations are larger. On the basis of their... C.,J.,Wormald,... - 《Physical Chemistry Chemical Physics》 被引量: 52发表: 2000年 Effect of ionic solutes on the hydrogen bond ne...
In a normal hydrogen bond, as in the water dimer, there is a strong directional attraction of the X–H bond to an electron-rich region on the proton acceptor Y. The strength of this bond as measured by the binding energy De can be up to about 30 kJ mol−1, but binding energies ...
hydrogen-bonding interactions can weaken the C-H bond energy, which results in the peak widening and red-shift of corresponding peak in FT-TR spectra. [2, 3] This phenomenon proved that hydrogen-bonding interactions do exist between carbon ...
The structure, hydrogen bonding and binding energy of hydroxymethoxy radical-water complexes, HOC(X)(Y)O·nH _2O (n=0, 1, 2 and X, Y=H/F/Cl), have been inv... R Joshi,T Ghanty,T Mukherjee - 《Computational & Theoretical Chemistry》 被引量: 0发表: 2012年 Facile BismuthOxygen ...