Total hydrogen bonding

Hydrogen bonding is now seen as an important property related to membrane permeation. Various scales have been developed [23]. Some of these scales describe total hydrogen bonding capability of a compound, while others discriminate between donors and acceptors [24]. It has been demonstrated that most of these scales show considerable intercorrelation [25]. 

Spectroscopic, crystallographic, and computational studies on the hydrogen bonding networks of various water and carbohydrate systems have led to the concept of o-cooperativity or nonadditivity. This principle holds that the total hydrogen bond energy of a chain of H-bonds will be greater than the total energies of the individual links [94]. 

The total hydrogen bond energies N range from 22 to 53 kJ/mol (B3LYP/TZVP). The Fe(II) complexes exhibit the largest total hydrogen bond energies. 

The total electronic coordination energy of frans-diazene is —73.1 kJ/mol including the estimated total hydrogen bond energy of (—)20 kJ/mol for the mononuclear complex irons-2(N2H2) (see above). Thus, the stabilization of the unstable diazene ligand by hydrogen... 

Fig. 4.1 Correlation of permeability and total hydrogen-bonding capacity for a series of structural heterogeneous compounds corticosterone (Co), testosterone (Te), propranolol (Pr), alprenolol (Al), warfarin (Wa), metoprolol (Me), felodipine (Fe), hydrocortisone (Hy),...

Fig. 8 Total average number of hydrogen bonds (a) and the corresponding total hydrogen bonding energy (b) between the carbonyl oxygen of cocaine benzoyl ester and the oxyan-ion hole in the simulated the prereactive BChE-cocaine complex (ES), transition states, intermediates, and product for BChE-catalyzed hydrolysis of (-)-cocaine [115]...

Table 5.3 shows a decomposition of the EFP interaction energy in water-TBA dimers. As expected. Coulomb and exchange-repulsion energies contribute the most to the total hydrogen bonding energy for all of the dimers. The Coulomb energy fraction decreases in... 

How many total hydrogen bonds would exist between the following strands of DNA and their complementary strands ... 

Note that in (4.5.19) we compared two discrete (or point ) events a and d. Since the total hydrogen-bonding region is... 

The temperature dependence of the cmc of polyoxyethylene nonionic surfactants is especially important since the head group interaction is essentially totally hydrogen bonding in nature. Materials relying solely on hydrogen bonding for solubilization in aqueous solution are commonly found to exhibit an inverse temperature-solubility relationship. As already mentioned, major manifestation of such a relationship is the presence of the cloud point for many nonionic surfactants. 

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