Künstliche Gerbstoffe

Pollak, Leopold

doi:10.1007/978-3-7091-5423-6_5

Cited by 2 publications

(1 citation statement)

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“…Besides the small value of the polarization contribution, another general feat.ure, relevant to the present problem, could be drawn from these calculations : the long-range formulas (dipole-dipole interaction for the electrostatic term, and similar formulas for the polarization and dispersion terms, which may be collected under the heading "dipole approximation"') are inadequate. 6 Indeed, a t short intermolecular distances (region of the van der Waals minimum) more refined approximations must be used, which involve atom-atom and evenhally atom-bond, bond-bond terms (e.g., interaction between atomic net charges (so-called "monopoles") for the electrostatic term7**).…”

Section: Introductionmentioning

confidence: 99%

Differences of nucleotide stacking patterns in a crystal and in binary complexes— the case of adenine

Caillet

Claverie

1974

Biopolymers

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synopsisCalculations of the intermolecular interaction energy between stacked planar molecules show that, for this type of configuration, there is no well-defined minimum. (The energy surface exhibits a rather large flat basin and not a deep, sharply defined, minimum.) As a consequence, the relative position of the molecules is very likely to change under environmental modifications, e.g., when the molecules become part of a crystal. Detailed calculations are carried out for the case of adenine and show that the experimental structure actually displays the lowest energy among all structures tried, although no binary configuration in the crystal is identical with that giving a minimum for a binary complex. On the contrary, for a column of stacked molecules, the minimum of the total interaction energy is still practically obtained when the successive stacked pairs of the column are in the binary minimum configuration. It is concluded that, for such configurations with a loosely defined minimum like stacking, crystal structure data may be used only with great caution for assigning a precise configuration to the binary complex.

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Section: Introductionmentioning

confidence: 99%