MO Studies on the Electronic Structure and Reactivity of Glycinato, Glycine Ester Ligands

Glycinato 및 Glycine Ester 리간드의 전자구조와 반응성에 관한 분자궤도함수론적 연구

  • Ja Hong Kim (Department of Chemistry, Jeonbug National University)
  • 김자홍 (전북대학교 사범대학 화학과)
  • Published : 19800230


CNDO/2, EHT molecular orbital methods are used to investigate the electronic structure and reactivity of glycinato, glycine ester ligands. The results show that bidentate glycinato has a more stable structure, Gly-I with a $105.9^{\circ}$dihedral angle between ${\Delta}O_4C_3C_2$ and ${\Delta}C_3C_2N_1$ than Gly-Ⅱ. The electron inductive effects in the alkyl group substituted glycine ester ligands can also be derived from the calculation. According to the electron density, qN of ligands on the basis of CNDO/2 MO calculations, it is concluded that the stabilities are in the order of glycinato > Gly-Et-ester > Gly-i-Pr-ester > Gly-Me-ester.



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