Hydrogen bonding shape

The total pairwise interatomic interaction energy is constructed similarly to that described in Section 3.5, except that a dielectric factor is included for all the electrostatic energy terms, including the dispersion, coulombic, induction, and hydrogen-bond shape energy terms. The procedure for calculating the dielectric constant is described in Section 5.2. 

The energy components of the acetic acid dimer, shown in Figure 5, show clearly the contribution that the hydrogen bond shape function makes to the total dimer... 

The representation of molecules by molecular surface properties was introduced in Section 2.10. Different properties such as the electrostatic potential, hydrogen bonding potential, or hydrophobicity potential can be mapped to this surface and seiwe for shape analysis [44] or the calculation of surface autocorrelation vectors (refer to Section 8.4.2). 

The solubility of a compound is thus affected by many factors the state of the solute, the relative aromatic and aliphatic degree of the molecules, the size and shape of the molecules, the polarity of the molecule, steric effects, and the ability of some groups to participate in hydrogen bonding. In order to predict solubility accurately, all these factors correlated with solubility should be represented numerically by descriptors derived from the structure of the molecule or from experimental observations. 

Section 20 8 Esters are polar and have higher boiling points than alkanes of compa rable size and shape Esters don t form hydrogen bonds to other ester molecules so have lower boiling points than analogous alcohols They can form hydrogen bonds to water and so are comparable to alcohols m their solubility m water... 

As Figure 25 8 shows the glucose units of cellulose are turned with respect to each other The overall shape of the chain however is close to linear Consequently neigh boring chains can pack together m bundles where networks of hydrogen bonds stabilize the structure and impart strength to cellulose fibers... 

Dou ble hel ix (Section 28 8) The form in which DNA normally occurs in living systems Two complementary strands of DNA are associated with each other by hydrogen bonds be tween their base pairs and each DNA strand adopts a helical shape... 

Secondary structure refers to the shape of the molecule as a whole, particularly to those aspects of structure which are stabilized by intramolecular hydrogen bonds. 

Deviations from Raonlt s law in solution behavior have been attributed to many charac teristics such as molecular size and shape, but the strongest deviations appear to be due to hydrogen bonding and electron donor-acceptor interac tions. Robbins [Chem. Eng. Prog., 76(10), 58 (1980)] presented a table of these interactions. Table 15-4, that provides a qualitative guide to solvent selection for hqnid-hqnid extraction, extractive distillation, azeotropic distillation, or even solvent crystallization. The ac tivity coefficient in the liquid phase is common to all these separation processes. 

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