N bond dissociation energy

Baciu, C., Gauld, J. W., An assessment of theoretical methods for the calculation of accurate stmctures and S-N bond dissociation energies of S-nitrosothiols (RSNOs),/. Phys. 

The determination of an Si—N bond dissociation energy has been carried out by Krasnoperov and coworkers114 who studied directly the gas-phase equilibrium ... 

More accurate quantum chemistry methods for large molecules have become feasible since the Rice and Thompson [94] analytical potential was developed. The capabilities were illustrated by Manaa and Fried [98] in a DFT and ab initio study of the C-N bond dissociation energy for the singlet and triplet states of nitromethane. 

Organic derivatives RSNO (5-nitrosothiols), which have important roles in NO transport and regulation in biological systems, " have been characterized by X-ray crystallography, NMR, and IR spectra. Both syn and anti forms are present in solution. The barriers to rotation about the S-N bond are 11 - 12kcalmoR and the S-N bond dissociation energies are estimated to be 20-30 kcal moR ... 

This conclusion is based on the observation of the similarity of the overall activation energies for the thermal decomposition of homologous alkyl nitrates (Table 32). Also, the calculated heat of formation of the alkoxy radical agrees satisfactorily with other values, and the activation energies are only 1-2 kcal.mole higher than the O-N bond dissociation energy . 

Although for these systems inversion between the two configurations is not experimentally proved, fluxionality in solution has been reported for some Zr bis(phenoxy-imine) complexes.1142 Moreover, existence of these fluxional equilibria in related neutral complexes was demonstrated by NMR experiments, which gave barriers for the interconversion close to 15 kcal mol-1.1180,1181 Site isomerization was proposed to occur through the dissociative mechanism of (Scheme 42). Quantum mechanics calculations have predicted a Ti-N bond-dissociation energy slightly lower than 15 kcal mol-1 in complexes related to those of Figure 44.172... 

Previous studies of the translational energy distribution of REM PI detected CO produced from the photolysis of a thermal beam of HNCO gave a C—N bond dissociation energy of 41530 100 cm-1 [136]. However,... 

Kondratiev, V. N., Bond Dissociation Energies, Ionization Potentials and Electron Affinities, Mauka Publishing House, Moscow, 1974. 

Fig. 20.7. First row bond distances and bond energies in prototype moiecules with N-N and N-O single and N=0 double bonds. Second row bond distances and NO bond energies in the three gaseous mononitrogen oxides. Third row bond distances and N-N bond dissociation energies of three gaseous dinitrogen oxides.

The most stable dimer is planar with a long, weak N-N bond. The N-N bond-length for this dimer is 1.78 A, which is 0.33 A longer than the N-N single bond of NjH4. The N-N bond-dissociation energy of 57 kJ mol for NjO is much smaller than that of 250 kJ mol for N H Both molecular orbital and valence-... 

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