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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 16, Number 2
JKCSEZ 16(2)
April 20, 1972 

Application of Two Centre Huckel Method for C-C Bond Fission and Hydrogen Abstraction of Saturated Hydrocarbons

이중심 Huckel 법의 응용. 포화탄화수소의 C-C 절단 및 수소의 반응성
Byung Kak Park, Mu Sang Lee

박병각, 이무상
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).
59 - 63
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