Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Application of Two Centre Huckel Method for C-C Bond Fission and Hydrogen Abstraction of Saturated Hydrocarbons

二中心 Huckel 法의 應用. 포화탄화수소의 C-C 切斷 및 水素의 反應性

  • Park, Byung-Kak (Department of Chemistry, Kyung Pook National University) ;
  • Lee, Mu-Sang (Department of Chemistry, Kyung Pook National University)
  • Published : 1972.04.30
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Abstract

In connection with two electron binding energy of each bond of saturated hydrocarbons, C-C bond fission and hydrogen abstraction from C-H bond are discussed by means of two center Huckel method. A beautiful correlation could be noticed between the observed bond dissociation energy and the calculated bond energy except for n-butane. Bond dissociation energies between C-C bond were also related to C-C bond fission. We could also find a very close relation between the relative easiness of hydrogen abstraction and the calculated binding energy of C-H bond. In other words, C-H bonds of tertiary hydrogen have been noticed as most weakely bonded and hence the tertiary hydrogen would most easily from the paraffins. In addition, the C-H binding energy is discussed applying ionic character of C-H bond which is derived from its dipole moment (0.4D)

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