Data bond length

EXAFS data were analyzed by using multishell models up to 300 pm. These results are the first structural data (bond lengths) on complexes formed with organotin(lV)-DNA and related compounds.Some data are collected in Table 6. The proposed structures are similar to those depicted in Figure 6. 

Table 1 Geometric data (bond lengths in A and bond angles in °) determined experimentally and NBO data predicted computationally for complexes llOa/b, 111, and 112...

Information content Bond data, Bond lengths,... 

Instrumental methods in chemistry make it possible to characterize any chemical compound by a very large number of different kind of measurements. Such data can be called observables. Examples are provided by Spectroscopy (absorbtions in IR, NMR, UV, ESCA. ..) chromatography (retentions in TLC, HPLC, GLC. ..) thermodynamics (heat capacity, standard Gibbs energy of formation, heat of vaporization. ..) physical propery measures (refractive index, boiling point, dielectric constant, dipole moment, solubility. ..) chemical properties (protolytic constants, ionzation potential, lipophilicity (log P)...) structural data (bond lengths, bond angles, van der Waals radii...) empirical structural parameters (Es, [Pg.34]

Physical Properties of Thiazolidines. - The crystallographic data, bond lengths, and bond angles were determined for 4-ethyl-4-methyl-5-methylene-2-p-tolyliminothiazolidine (179). In the crystal, (179) is associated as a centrosymmetric dimer.The direct-current and differential-pulse polaro-graphic behaviours of benzylpenicilloic acid (180) have been discussed. The differential-pulse peak current is linearly related to concentration in the range... 

Table Selected crystal data, bond lengths (A) and bond angles (°) in [(Cp )2U(dddt)] and [Na(18-crown-6)(THF)2][(Cp )2U(dddt)] THF [153]...

Selected crystallographic data, bond lengths and fold... 

Selected crystallographic data, bond lengths, and fold angle for [Sm(N03)(0H)(H20)(II)](N03)(CH30H) 2. 

Fig. 3. Molecular structure and numbering scheme of bis[tris(trimethylsilyl)methyl-zinc] triisopropydsilylarsandiide 9. The hydrogen atoms are omitted for clarity. Selected structural data (bond length in pm, angles in °) Znl-As3 232.5(1), Zn2-As3 232.1(1), As3-Si3 235.4(1), Znl-Cl 197.1(4), Zn2-C2 197.1(4), Znl-As3-Zn2 101.43(2), As3-Znl-Cl 165.1(1), As3-Zn2-C2 165.6(1).

In what follows, two separate problems that should be clearly distinguished are discussed. The first is to find a method of determining the individual bond valences appearing in Eq. (2) - a partial solution to the problem which is of practical utility in many instances is presented. The second problem is the determination of bond valences from experimental data (bond lengths). As bond lengths are affected by factors other than bond valence, bond valences determined in this way are referred to as apparent bond valences and symbolized v. The sum of apparent bond valences for all the bonds to a given atom are called the apparent valence, V,. ... 

Fig. 4. The average end-to-end-distance of butane as a function of timestep (note logarithmic scale) for both single-timestep and triple-timestep Verlet schemes. The timestep used to define the data point for the latter is the outermost timestep At (the interval of updating the nonbonded forces), with the two smaller values used as Atj2 and At/A (for updating the dihedral-angle terms and the bond-length and angle terms, respectively).

Figure 1.3. Frontier orbital energies (eV) and confidents for acrolein and protonated acrolein. In the latter case the upper numbers refer to the situation where bond lengths and angles correspond to those of acrolein. The lower numbers are more suitable for a hydroxyallyl cation. The actual situation is assumed to be intermediate. The data are taken from ref. 104.

One reason for these difficulties is that metals have fairly soft bonding. This means that there is a nearly continuous range of values experimentally observed for any given metal-organic bond length. Likewise, inorganics more often exhibit distorted or fiuxional bond angles. There is also less vibrational data available to parameterize force constants. 

In Table 1-9 we have collected only the 7r-bond orders calculated by allvalence-electrons methods and compared their values with those deduced from experimental bond lengths. Both data are indicative of an aromatic molecule with a large dienic character. The 2-3 and 4-5 bonds especially present a large double-bond character, whereas both C-S bonds are relatively simple. 

In Section 4 the data on bond lengths and strengths have been vastly increased so as to include not only the atomic and effective ionic radii of elements and the covalent radii for atoms, but also the bond lengths between carbon and other elements and between elements other than carbon. All... 

The pyrimidine ring is virtually flat. Its corrected bond lengths, as determined by a least-squares analysis of the crystal structure data for a unit cell of four molecules, are shown in formula (2) (60AX80), and the bond angles derived from these data show good agreement with those (3) derived by other means (63JCS5893) for comparison, each bond... 

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