Diazirine, energy levels

Fig. 5. (a) Orbital energies and excitations deduced from the analyzed vibronic spectra of dia-methane. (b) Energies of states and transitions for diazomethane deduced from the spectra, with levels of diazirine for comparison. 

Figure 2 The order of thermodynamic stability of valence isomers of diazirine (relative stability of isomers) at the MP3/6-31 //3-21G level (89CPH157) and relative energies (kcal mol-1).

More recently, Arenas and co-workers studied the diazirine system at the complete active space, self-consistent field (CASSCF) level of theory using the cc-pVDZ basis set to map the potential energy surfaces with the critical points recalculated at the CASPT2/cc-pVDZ level.The active space used for these calculations was 12 electrons in 10 orbitals. Additionally, they performed limited direct dynamic trajectory calculations on the S, and Sj surfaces. The key features of the potential energy surfaces are depicted in Figure 92.2. 

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