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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 12, Number 3
JKCSEZ 12(3)
June 20, 1968 

A Theoretical Consideration on the Reactivities of the Prophin and Phthalocyanine Nucleus by the Simple Huckel Method

Porphin과 Phthalocyanine 핵의 반응성에 대한 분자 궤도법적 고찰
Byung Kak Pack, Young Suk Hong

박병각, 홍영석
거저상태의 Porphin핵의 전자상태와 반응성을 이론적으로 고찰하였다. 이때 각 궤도의 energy량과 superdelocalizability 및 결합차수(bond order)는 단순분자궤도법에 의거해서 산출하였다. 이 두 화합물의 경우 최고피점궤도와 초저공궤도 사이의 energy 차가 일반적인 다른 유기화합물보다 상당히 적었는데, 이것은 곧 이 두 화합물이 여기되기 쉬운 상태에 놓여 있음을 뜻한다. 또한 superdelocalizability와 결합차수로서 이 두 화합물의 각 원자위치에서의 친전자적, 친핵적 및 radical 반응의 반응성과 결합강도를 각각 결정하였다.

A theoretical study was made on the energies of π electrons and the reactivity of each atom of porphin nucleus and phthalocyanine nucleus in the ground states. The energy of each π orbital, the superdelocalizabilities and the bond orders have been calculated by the simple Huckel method. With respect of these two compounds, results of the calculations have shown that the energy differences between highest occupied orbitals and lowest vacant orbitals are relatively less than those of other common organic compounds. This suggests that these two compounds will be easily excited. Then, by superdelocalizabilities and bond orders, the reactivities of electrophilic, nucleophilic and radical reactions and bond strenghs have been respectively considered.

89 - 92
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