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


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.



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