Nitrogen relative energies

Gas-phase heats of formation for tetraazapentalene derivatives 13-16 were computed using a density functional procedure. Optimized structures and relative energies were computed for the key molecular framework and several isomeric forms. The unexpected observed tetraazapentalene stability is explained by the relatively positive character of the triply coordinated nitrogens <1995JMT63>. 

Carbocation Reacting Nitrogen of Guanine Relative Energy (kcal/mol) Gas Aqueous Phase Phase Ereactior Gas Phaseb fkcal/molf Aqueous Phase... 

Table 4.3 Relative ionization probabilities (RIP) vis a vis nitrogen, electron energy 102 eV...

Fig. 9 The calculated energy profile (relative energies, MP2/6-31G counterpoise corrected) for the direct approach of bromine and nitrogen in a bromobenzene-pyridine molecular dimer. The absolute well depth is 8.8 kJ mol ...

Davis and Goddard calculated that the heat of formation (298 K) of singlet H2NN is 90.1 kcal/mol. This value is only 14 kcal/mol below that of molecular nitrogen and two hydrogen atoms, and is 54 kcal/mol above A//f(298 K) for frani-diimide determined experimentally by Willis et al. The relative energies of 1,1- and frani-1,2-diazene have been calculated by several methods these studies have been reviewed by Parsons and Dykstra. It was found using the... 

Investigations of six-membered heteroarynes concentrate on didehydropyridines, which will be dealt with exclusively in this section. The influence of the nitrogen lone pair on the stmctural and electronic properties of the benzynes was investigated by Cramer and Debbert. " Relative energies of the six isomeric pyridynes and their singlet-triplet splittings are summarized in Table 16.5. 

Figure 14.3 Electronic configurations of phenylnitrene, differing in occupation of the nitrogen p orbitals, labeled according to their spin and spatial symmetries. Relative energy orderings for the four configurations are indicated in parentheses TO is the triplet ground state, and Sw represents the nth lowest singlet excited state...

A DFT study of the geometrical, electronic, and energetic parameters of fluoro derivatives of diphenylborates 9 and 10 and isoelectronic structures where the central atom has been substituted by carbon and nitrogen has also been carried out <2005TA755>. The relative energy of the homochiral versus heterochiral complex has been linearly correlated with the central atom and fluorine substitution on the different positions of the aromatic ring. 

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