Energetically favourable

One of the motivations for studying Van der Waals complexes and clusters is that they are floppy systems with similarities to the transition states of chemical reactions. This can be taken one stage further by studying clusters that actually are precursors for chemical reactions, and can be broken up to make more than one set of products. A good example of this is H2-OH, which can in principle dissociate to fonn either H2 + OH or H2O + H. Indeed, dissociation to H2 O -t H is energetically favoured the reaction H2 + OH—> H2 O -t H is exothennic by about 5000... 

When carbon forms four covalent bonds with halogen atoms the second quantum level on the carbon is completely filled with electrons. Most of the reactions of the Group IV tetrahalides require initial donation by a Lewis base (p. 91) (e.g. water, ammonia) which attaches initially to the tetrahalide by donation of its electron pair. Hence, although the calculated free energy of a reaction may indicate that the reaction is energetically favourable, the reaction may still not proceed. Thus we find that the tetrahalides of carbon... 

The GRID program [Goodford 1985] that is used for finding energetically favourable regions in protein binding sites uses a direction-dependent 6-4 fxmction ... 

Parallel with these trends and related to them is the increase in chemical reactivity which is further enhanced by the increasing bond polarity and the increasing availability of low-lying vacant orbitals for energetically favourable reaction pathways. 

Second, as their size increases, these adislands can be limited by two kinds of close-packed atomic rows corresponding to two different types of microfacets (001) for type A and (HI) for type B. In the above mentioned experiments, Wang and Ehrlich have shown that triangular Ir trimers with type B borders are energetically favoured. 

This will happen in situations where there is an energetically favourable advantage for die micro-organism not to have the plasmid in the cell. 

Goodford PI. A computational procedure for determining energetically favourable binding sites on biologically important molecules. J Med Chem 1985 28 849-57. 

R=phenyl) within the zeolite framework. The Biosym docking package " was used to generate a random set of ten energetically favourable configurations... 

The problem of the preferred conformation of cyclodecane has been extensively studied by Dunitz et al. (46). In the crystals of seven simple cyclodecane derivatives (mono- or 1,6-disubstituted cyclodecanes) the same conformation was found for the ten-membered ring (BCB-conformation, Fig. 9). It follows from this that the BCB-conformation is an energetically favourable conformation, possibly the most favourable one. Numerous force field calculations support this interpretation Of all calculated conformations BOB corresponded to the lowest potential energy minimum. Lately this picture has become more complicated, however. A recent force field calculation of Schleyer etal. (21) yielded for a conformation termed TCCC a potential energy lower by 0.6 kcal mole-1 than for BCB. (Fig. 9 T stands for twisted TCCC is a C2h-symmetric crown-conformation which can be derived from rrans-decalin by breaking the central CC-bond and keeping the symmetry.) A force field of... 

Fig. 9. Energetically favourable cyclodecane conformations with calculated angles (deg inner values) and torsion angles (53) (force field of Ermer and Lifson (19)). The conformations are further characterised by (from top) conformational symbol (11), symmetry, calculated relative potential energy (AV) and relative enthalpy (AH kcal mole-1 T = 298 K reference BCB AH = AV + AHvibr, see Section 3.3.). For BCB experimental angles and torsion angles (46) are also given (in parentheses)...

As a final remark it must be mentioned that theoretical and experimental works have been dedicated to investigating the effect of the finite size of the chains [65]. In fact, as grows exponentially, at low temperatures it can become comparable with the distance between two consecutive defects (e.g. impurities and vacancies) which are always present in real systems and hardly separated by more than 103 -104 elementary units. In case of Z < , the nucleation of the DW is energetically favoured if occurring at the boundaries, because the energy cost is halved. However the probability to have a boundary spin is inversely proportional to L thus the pre-exponential factor becomes linearly dependent on L, as experimentally found in doped SCMs. As doping occurs at random positions on the chain, a distribution of lengths is observed in a real system. However, as the relaxation time is only linearly dependent on L, a relatively narrow distribution is expected. 

The rupture of an allylic bond, followed by an energetically favoured hydrogen migration, leads to the linear, ionized conjugated triene (14). The molecular ion of triene 14 is comparable to the compound 7 molecular ion7. 

Hydrophobic interactions are the single most important stabilizing influence of protein native structure. The hydrophobic effect refers to the tendency of non-polar substances to minimize contact with a polar solvent such as water. Non-polar amino acid residues constitute a significant proportion of the primary sequence of virtually all polypeptides. These polypeptides will fold in such a way as to maximize the number of such non-polar residue side chains buried in the polypeptide s interior, i.e. away from the surrounding aqueous environment. This situation is most energetically favourable. 

Studies using PM3 calculations of the alkaline hydrolysis of bicyclic P-lactam structures 82 (X = NNHCHO, 0, S) have shown that cleavage of the X-CO bond is the energetically favoured pathway both in the gas and solution phase <99MI287>. 

From the binding-energy curve, Fig. 1.3, it appears that it is energetically favourable for many of the heavier nuclei to split into lighter ones. Considering... 

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