And bond distance

At Its most basic level separating the total strain of a structure into its components is a qualita tive exercise For example a computer drawn model of the eclipsed conformation of butane using ideal bond angles and bond distances (Figure 3 8) reveals that two pairs of hydrogens are separated by a distance of only 175 pm a value considerably smaller than the sum of their van der Waals radii (2 X 120 pm = 240 pm) Thus this conformation is destabilized not only by the torsional strain associ ated with its eclipsed bonds but also by van der Waals strain... 

X-ray crystallographic analysis of the sodium thiosulfate pentahydrate [10102-17-7] crystal indicates a tetrahedral stmcture for the thiosulfate ion. The S—S bond distance is 197 pm the S—O bond distance is 148 pm (5). Neutron diffraction of a barium thiosulfate monohydrate [7787-40-8] crystal confirms the tetrahedral stmcture and bond distances for the thiosulfate ion (6). 

UNIQUAC is significant because it provides a means to estimate multicomponent interactions using no more than binary interaction experimental data, bond angles, and bond distances. There is an implicit assumption that the combinatorial portion of the model, ie, the size and shape effects, can be averaged over a molecule and that these can be directly related to molecular surface area and volume. This assumption can be found in many QSAR methods and probably makes a significant contribution to the generally low accuracy of many QSAR prediction techniques. 

Table IV. Comparison of stability and structure of Ain clusters between ab initio and parameterized interaction results with two- and three-body terms (2+3-b) as well as using only the two-body (2-b) interaction. Binding energies (Dc in eV) per atom, and bond distances (rg in ao) are given...

Table 1 Coordination number (N) and bond distance (R) of cluster core of crystalline A determined by XRD [3] and EXAFS data of PtRu/MgO prepared from cluster A and acac precursors after ligand removal...

Figure 1.20 (a) Thermal ellipsoid plot and bond distances and angles of [Au2(2,6-Me2Ph-form)2].2Hg(CN)2-2THF. (b) 2D of [Au2(2,6-Me2Ph-form)2].2Hg(CN)2 2THF showing the TFIF solvent in the voids. 

The geometry and bond distances of the [Ni(H20)6]2+ cation were thoroughly discussed.709 As expected from ligand field theories, the metal OH2 bond reaches its minimum for Ni11 ions, which... 

In contrast to carbon compounds, force constants and bond distances of SiO and SiOz - as well as of SiS and SiS2 - are equal. On the other hand, the trend within the bond energies shows the expected decrease from SiO to Si02 and from SiS to SiS2, respectively. 

The newly-developed capability to observe metal-metal vibrational fine structure in the valence ionizations of quadruply bonded dimers is illustrated for the delta-bond ionization of Mo2(02CCH3)if. Observation of this structure provides direct information on the bonding influence of an electron in a delta-bonding orbital by showing the significant changes in metal-metal force constant and bond distance that occur when that electron is removed. 

Cyclobutane has no planar structure. The bond angle and bond distances in cyclobutane and phenyl cyclobutane are as follows ... 

Fig. 8.7). On the basis of this similarity they have developed a method to obtain good estimations of Da and R. The use of dipolar couplings of all possible backbone bond-vectors will approximate to an isotropic distribution, provided that they are normalized by taking into account the differences in the gyromagnetic ratio and bond distance. 

Table 20. Crystal parameters and bond distances in lanthanide dipicolinates 204—206)...

An additional effect, however, must be invoked to be able to rationalize fully the experimental data. Inspection of Table I reveals that the ClF-stretching force constants of FCIO2 and FCIO are significantly lower than expected from the above discussion. In particular, if the known ClF-stretching force constants and bond distances within the pseudo-... 

All bond distances and bond distance errors will be reported in A and all bond angles and bond angle errors in degrees. 

All bond distances and bond distance deviations will be reported in A. 

Figure 8. Structure (upper panel), binding energy (middle panel), and bond distances O-Au and 0-0 (lower panel), for a few lowest energy isomers of Au 02 clusters. Except for n=2, the O2 dissociation is energetically favorable but kinetically hindered.

Alkorta, I., Barrios, L., Rozes, I., and Elguero, J. (2000). Comparison of models to correlate electron density at the bond critical point and bond distance. J. Mol. Struct. (Theochem) 496, 131-7. 

Mohri, F. (2000). A new relation between bond valence and bond distance. Acta Cryst. B56, 626-38. 

FIGURE 4. Calculated mechanism for the degenerate exchange of Me between Me2Zn and Me3B molecules. Relative AE in kcalmol" and bond distances in A. Only half of the symmetric energy profile is shown the complete surface follows the reverse sequence from 40 to 36... 

Complex3 Structural description and bond distances (pm) Conductivity (Scm-1) Ref. 

Fig. 6. Structural model for the adsorption of CO on Pd(I00) showing the arrangement and bond distance involved (52, 85).

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