By Herbert A. Hauptman (auth.), Aldo Domenicano, István Hargittai (eds.)
The actual selection of the constitution of molecular platforms offers information regarding the implications of susceptible interactions either inside and among molecules. those results influence the houses of the fabrics and the behaviour in interactions with different ingredients. The ebook offers smooth experimental and computational recommendations for the selection of molecular constitution. It additionally highlights purposes starting from the easiest molecules to DNA and industrially major materials.
Readership: Graduate scholars and researchers in structural chemistry, computational chemistry, molecular spectroscopy, crystallography, supramolecular chemistry, good kingdom chemistry and physics, and fabrics science.
Read or Download Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals PDF
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Additional resources for Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals
Example text
However, many of these molecules for which substitution structures are available, are the prototype compounds such as e. g. formic acid, furan, thiophene, pyrrol, etc, which are often used for comparison. Kraitchman [22,1-4] derived a series of equations that makes it possible to get the principal axes co-ordinates of a substituted atom by using the moments of inertia of the parent molecule and the moments of inertia of the isotopic species where the substituted atom is located. Kraitchman's equations are only valid for a completely rigid molecule, i.
29. Jensen, P. (2000) Mol. Phys. 98, 1253. 30. G. (1986) Int. Rev. Phys. Chem. 5, 133. R. (1987)Acc. Chem. Res. 20,429. 31. Alanko, S. (1999) Thesis, University of Oulu, Finland. 32. , and Hurtmans, D. (2000) Int. Rev. Phys. Chem. 19, 277. 33. E. H. (1967)1. Mol. Spectrosc. 24, 111. 34. -H. (1996) J. Phys. Chem. 100,5310. 35. , and Burger, H. (1997) J. Mol. Struct. 413-414, 447. 36.
Thus, the least-squares system is ill-conditioned and the derived parameters are not reliable [55]. TABLE 3. 068 (10) a Fitted together with the two bond lengths. b Fixed at the value obtained from Eq. (10). C Extrapolated with Eq. (9) from the structure of previous line (8rz fixed). rz 4. Example. The structure of trifluoramine NF3 The equilibrium structure of NF3 was previously determined from the Be rotational constants of the 14N_ and 15N-isotopic species [71], not from the Be and C e of the same species.