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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 25, Number 2
JKCSEZ 25(2)
April 20, 1981

Title	The Effect of π Bonds on the Dipole Moments for Octahedral [M(Ⅲ)A3B3] 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)A3B3] 형태 착물의 쌍극자모멘트에 대한 π 결합의 영향 [M(Ⅲ) = Ti(Ⅲ), V(Ⅲ), Cr(Ⅲ), Fe(Ⅲ) 및 Ni(Ⅱ) ; A = O 또는 N ; B = N, S 또는 Cl]
Author	Sangwoon Ahn, Eu Suh Park, Kee Hag Lee 안상운, 박의서, 이기학
Keywords
Abstract	팔면체 [M(Ⅲ)A3B3]형태 착물의 쌍극자모멘트에 π결합 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 π결합 분자궤도함수의 기여분은 σ결합 분자궤도함수의 기여분보다 작지만 비 편재화 π전자를 가지고 있는 킬레이트 착물에 까지도 무시할 수 없음이 발견되었다. 계산한 쌍극자모멘트가 σ결합 형성 만을 가정했을 때 보다 실험치에 가까웠다. A method for calculation of the contribution of π bonding molecular orbitals to the dipole moments for octahedral (M(Ⅲ)A3B3] 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 π bonding molecular orbitals to the dipole moments is found to be smaller than that of σ bonding molecular orbitals but this contribution may not be negligible even for chelate complexes in which delocalization of π electron is assumed. The calculated dipole moments (u = uσ + uπ) are closer to the experimental values than those for the case where only σ bonds are assumed to be formed.
Page	61 - 66
Full Text	PDF

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