A minimal basis set, contracted from an extensive set of primitive Gaussian type functions (GTF), was used to expand the molecular orbitals (MO) within the framework of self consistent field (SCF) theory. The results revealed that aziridine is formed in its first excited triplet state (T1) when ethylene is reacted with triplet nitrene. The equilibrium geometry of aziridine in its (T1) state had a tetrahedral CCN bond angle.
- Addition reaction of triplet nitrene
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