Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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MO Theoretical Studies on Nature and Reality of

Y-방향족성의 본질과 존재에 대한 분자궤도론적 연구

  • 이익춘 (인하대학교 이과대학 화학과) ;
  • 이본수 (인하대학교 이과대학 화학과) ;
  • 김찬경 (인하대학교 이과대학 화학과)
  • Published : 1985.08.20
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Abstract

Ab initio calculations with STO-3G method were carried out on isomers of isobutylene dianion and dilithioisobutylene, and geometry, energy and Mulliken population were discussed. Energy of reaction, ${\Delta}$E, for isodesmic processes involving these species and relative heats of formation, ${\Delta}H_f$, estimated with ${\Delta}$E have shown that the contribution of "Y-aromaticity" to the structural stabilization of Y-type dianion is a tenuous one but the alkylation appears to proceed via the Y-type dilithio compound.

이소부틸렌 2가 음이온 및 디리티오이소보틸렌 이성질체들에 대하여 STO-3G최적화 계산을 수행하여 이들 화학종의 기하구조, 에너지, Mulliken 점유도등을 고찰하였다. 이들 화학종의 생성과 관련되는 몇 가지 isodesmic반응의 반응에너지 및 그로부터 추정된 상대적 생성에너지로부터 Y-형 2가 음이온에 대한 "Y-방향족성"의 기여와 이들 2가 음이온 유사체를 거치는 알킬화 반응을 좌우하는 구조적 요인을 고찰하였다.

Keywords

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