A computational study on the stability of diaminocarbenes

Mu Jeng Cheng, Ching Han Hu

研究成果: Article同行評審

32 引文 斯高帕斯(Scopus)

摘要

The 1,2-H shift, 1,2-Me shift, and dimerization reactions of several diaminocarbenes have been studied using density functional theory and ab initio methods. It was observed that the activation energies (Ea) for the dimerization of diaminocarbenes are much smaller than those of 1,2-H shift, 1,2-Me shift and insertion. Dimerization is thus the most likely course of reaction for diaminocarbenes. The activation energies for the dimerization of diaminocarbenes which exhibit 6π-electron delocalization are larger than those of the non-aromatic ones. For cyclic diaminocarbenes there is a proportional relation between Ea and the singlet-triplet gap (ΔES-T), i.e., Ea of dimerization is larger as ΔES-T increases.

原文English
頁(從 - 到)83-90
頁數8
期刊Chemical Physics Letters
322
發行號1-2
DOIs
出版狀態Published - 2000 五月 12

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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