Intramolecular van-der-Waals interactions

The intramolecular van der Waal interactions were calculated only between atoms that were located at distances greater than their fourth nearest neighbors. A modified Ewald summation method (Karasawa and Goddard 1989) was used for calculating the nonbonded coulomb interactions, and an atom-based direct cutoff method was used for van der Waal interactions. Smart minimizer, as implemented in Cerius /Material Studio, was used for geometry optimization. The optimization was considered to be converged when a gradient of 0.0001 kcal/mole was reached. 

At this point a third intermediate approach deserves mentioning. It is due to Allegra [43] who proposed that polymer crystallization is controlled by a metastable equilibrium distribution of intramolecular clusters, the so-called bundles , forming in the liquid phase. These subsequently aggregate to the side surfaces of the crystals, driven by van der Waals interactions. The lamellar thickness is determined by the average contour length of the loops within the bundles. Although the model can... 

The intramolecular flexibilities of poly(1,4-phenylene oxide), polyi2,6-dimethyl-1,4-phenylene oxide), poly(2-methyl-6-phenyl-1,4-phenylene oxide), and poly 2,6-diphenyl-1,4-phenylene oxide) are evaluated through estimation of the resistance to rotation about the Cj 4—0 bonds in their backbones. A 6-12 potential is used to account for the van der Waals interactions between nonbonded atoms and groups encountered during the backbone rotations, while the twofold intrinsic potential to rotation about the C14—0 bonds resulting from the -electron delocalization is also included. 

Noncovalent interactions are weak inter- or intramolecular interactions that result from a combination of electrostatic interactions (ionic), hydrogen bonding, hydrophobic interactions (stacking or intercalation), and van der Waals interactions (dipole-dipole or induced dipole-induced dipole). Complexes formed by these types of interactions are usually fragile. This property is often essential to their biological function, which depends on the equilibria between the associated and free forms of these molecules. 

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