Application of Two Centre HTEX>$\''{u}$ckel Method for Basicity of the Aliphatic Amines

二中心 H${\u}$ckel 法의 應用 脂肪族 아민의 염기도 [Ⅰ]

  • Published : 1971.06.30

Abstract

On the baisis of the calculations by the two centre Huckel method for sigma electron system, the electronic structure of the various aliphatic amines including ammonia, and the relationship between the observed $pK_b$ and the change in the sigma electronic energy, ${\Delta}E{\sigma}$ in the course of protonation are discussed. A parallelism is observed between the $pK_b$ and the calculated ${\Delta}E{\sigma}$ of the amines. Also, it is observed that the electron densities of hydrogen atom directly bonded to nitrogen of the amines, likewise have a linear relationship with the $pK_b$. Therefore, the basicity of the aliphatic amines may be estimated qualitatively by means of the two center Huckel method.

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