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] 


Vol. 25,  No. 2, pp. 61-66, Apr.  1981


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  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.

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  Cite this article

[IEEE Style]

S. Ahn, E. S. Park, K. H. Lee, "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]," Journal of the Korean Chemical Society, vol. 25, no. 2, pp. 61-66, 1981. DOI: .

[ACM Style]

Sangwoon Ahn, Eu Suh Park, and Kee Hag Lee. 1981. 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]. Journal of the Korean Chemical Society, 25, 2, (1981), 61-66. DOI: .

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530