Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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The Effect of ${\pi}$ Bonds on the Dipole Moments for Octahedral [M(Ⅲ)$A_3B_3$] Type Complexes [M(Ⅲ) = Ti(Ⅲ), V(Ⅲ), Cr(Ⅲ), Co(Ⅲ) and Ni(Ⅱ) ; A = O or N; B = N, Cl or S]

팔면체 [M(Ⅲ)$A_3B_3$] 형태 착물의 쌍극자모멘트에 대한 ${\pi}$ 결합의 영향 [M(Ⅲ) = Ti(Ⅲ), V(Ⅲ), Cr(Ⅲ), Fe(Ⅲ) 및 Ni(Ⅱ) ; A = O 또는 N ; B = N, S 또는 Cl]

  • Sang Woon Ahn (Department of Chemistry, Jeonbug National University) ;
  • En Suh Pakr (Department of Chemistry, Jeonbug National University) ;
  • Kee Hag Lee (Department of Chemistry Education, Kyunsang National University)
  • Published : 1981.04.30
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Abstract

A method for calculation of the contribution of $\pi$ bonding molecular orbitals to the dipole moments for octahedral [M(III)$A_3B_3$] type complexes has been developed [M(III) = Ti(III), V(III), Cr(III), Fe(III) or Co(III); A = O or N; B = N, S or Cl]. The contribution of ${\pi}$ bonding molecular orbitals to the dipole moments is found to be smaller than that of ${\sigma}$ bonding molecular orbitals but this contribution may not be negligible even for chelate complexes in which delocalization of ${\pi}$ electron is assumed. The calculated dipole moments (u = $u_{\sigma}$ + $u_{\pi}$) are closer to the experimental values than those for the case where only ${\sigma}$ bonds are assumed to be formed.

팔면체 [M(Ⅲ)$A_3B_3$]형태 착물의 쌍극자모멘트에 ${\pi}$결합 분자궤도함수의 기여분을 계산하는 방법을 발전시켰다. [M(Ⅲ) = Ti(Ⅲ), V(Ⅲ), Cr(Ⅲ), Fe(Ⅲ), 또는 Co(Ⅲ); A = O 또는 N; B = N, S 또는 Cl] 쌍극자모멘트에 대한 ${\pi}$결합 분자궤도함수의 기여분은 ${\sigma}$결합 분자궤도함수의 기여분보다 작지만 비 편재화 ${\pi}$전자를 가지고 있는 킬레이트 착물에 까지도 무시할 수 없음이 발견되었다. 계산한 쌍극자모멘트가 ${\sigma}$결합 형성 만을 가정했을 때 보다 실험치에 가까웠다.

Keywords

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