CHEMICAL BONDS DISSOCIATION ENERGY

In previous publications dealing with experimental mass spectrometry of tungsten hexacarbonyl, hexafluoroacetylacetone and its bidentate metal complexes M(hfac)2; M = Cu, Pd the obtained data have been not adequately systematized. In this paper, we analyze the previously published experimental data of the various bond dissociation energy. A modified Yukawa potential, which is the exact solution of the problem dependence the chemical bond energy of its length, is used to analyze the experimental data. Experimental results of the formation of ions can be interpreted only in terms of the formation of fractionally charged quasi-particles. As an experimental technique, mass spectrometry of negative ions in electron resonance capture mode ranks next to the fractional quantum Hall effect in which fractional values of the charge quantization are observed. Also noted the possibility capture of electron with “negative” kinetic energy.</p

Absolute value of bond dissociation energy as a reaction direction marker.

The calculation problem of bond-dissociation energy D0(M+-S) for M = Sc, Ti, V, Y, Zr, Nb was solved using the fundamental law of nature determining the dependence of chemical bond dissociation energy on its length. The recommended experimental values from literature are as follows D0(Sc+-S)=4.97±0.05 eV, D0(Ti+-S)=4.74±0.07 eV, D0(V+-S)=3.78±0.10 eV, D0(Y+-S)=5.49±0.18 eV, D0(Zr+-S)=5.69±0.10 eV, D0(Nb+-S)=5.20±0.21 eV. The theoretical data calculated in this article are 4.967 eV, 4.72 eV, 3.772 eV, 5.505 eV, 5.694 eV, 5.209 eV correspondingly which is in good agreement with the literature. Besides the recommended D0(M+-S) values, there are more data referring to D0(M+-S) in reactions of transition metal sulfides (M = Sc, Ti, V, Y, Zr, Nb) with oxygen-bearing substrates such as COS, CO, and CO2. It should be noted that different directions of the reaction corresponded to different observed values of bond dissociation energies (M+-S). The experimental D0 values for metal sulfide species from literature were calculated with high accuracy. In our calculations, we used the bond lengths from the literature calculated for various electronic configurations. Therefore, we assume that the previously obtained data allow us to define correlation between reagent electronic state and corresponding reaction direction

Bond dissociation energies for alkaline fluorides.

Abstract. The whole array of experimental data on the bond dissociation energy (BDE) and bond length values for alkaline fluorides was analysed. To this end the fundamental correlation of bond energy with its length was applied. According to experimental data the bond M-F (M = Li, Na, K, Rb, Cs) is formed via overlapping of the occupied p-orbital of fluorine and unoccupied p-orbital of alkaline metal, which can be considered as “π-bond”. These bonds can be either in degenerate or non-degenerate states. The influence of measuring process on the result, as well as application of the resonance theory to alkaline fluorides, is discussed

Sequential bond dissociation energies of (Th(CO)x)+,x = 1-6: Quantum computational studies alternative approach. The capabilities of mass-spectrometry in the determination of molecule geometry

The calculation problem of bond-dissociation energy BDE((CO)x-1Th+-CO), x = 1-6 was solved using the fundamental law of nature determining the dependence of chemical bond dissociation energy on its length. The recommended experimental values from literature are as follows bond dissociation energies BDE(Th+-CO)= 0.940.06 eV, BDE((CO)Th+-CO)=1.050.09 eV, BDE((CO)2Th+-CO)=1.090.05 eV, BDE((CO)3Th+-CO)=0.820.07 eV, BDE((CO)4Th+-CO)=0.630.05 eV, BDE((CO)5Th+-CO)=0.700.05 eV. The theoretical data calculated in this article are 0.934 eV, 1.056 eV, 1.082 eV, 0.82 eV, 0.634 eV, 0.708 eV correspondingly which is in good agreement with the literature. For the first time it was shown that experimental values of bond-dissociation energies, obtained with mass-spectrometry, can be successfully utilized in the calculations of the geometrical properties of molecules. The carried out calculations for thorium hexacarbonyl cation Th(CO)6+ determine its structure as tetragonal bipyramid. The found bond length values r((CO)x-1 Th+-CO) are 2.414 A and 2.444 A for equatorial and axial bonds correspondingly

CHEMICAL BONDS DISSOCIATION ENERGY

In previous publications dealing with experimental mass spectrometry of tungsten hexacarbonyl, hexafluoroacetylacetone and its bidentate metal complexes M(hfac)2; M = Cu, Pd the obtained data have been not adequately systematized. In this paper, we analyze the previously published experimental data of the various bond dissociation energy. A modified Yukawa potential, which is the exact solution of the problem dependence the chemical bond energy of its length, is used to analyze the experimental data. Experimental results of the formation of ions can be interpreted only in terms of the formation of fractionally charged quasi-particles. As an experimental technique, mass spectrometry of negative ions in electron resonance capture mode ranks next to the fractional quantum Hall effect in which fractional values of the charge quantization are observed. Also noted the possibility capture of electron with “negative” kinetic energy.</jats:p