An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene

W. Joseph Haines, Imre G. Csizmadia

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Abstract

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.

Original languageEnglish
Pages (from-to)283-288
Number of pages6
JournalTheoretica chimica acta
Volume31
Issue number4
DOIs
Publication statusPublished - Dec 1 1973

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Keywords

  • Addition reaction of triplet nitrene
  • Aziridine

ASJC Scopus subject areas

  • Chiropractics

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