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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 24, Number 4
JKCSEZ 24(4)
August 20, 1980 
 
Title
 Calculation of the Magnetic Moments for Transition Metal Complexes (Ⅱ). The Magnetic Moments for Distorted Octahedral [V(Ⅲ)A3B3] Type Complexes and the Contribution of 3T1 Term to the Dipole Moments and Polarizability [A and B = O, Cl, N or Br]

전이원소착물의 자기모멘트의 계산 (제2보). t22 전자구조를 갖는 일그러진 팔면체 [V(Ⅲ)A3B3]형태 착물의 자기모멘트와 쌍극자모멘트 및 편극율에 대한 3T1항의 기여분 [A 와 B = O, Cl, N 또는 Br]
Author
 Sangwoon Ahn, Se Woung Oh, Kee Hag Lee, Eu Suh Park

안상운, 오세웅, 이기학, 박의서
Keywords
Abstract
 t22전자배치를 가진 팔면체 및 일그러진 팔면체 [V(Ⅲ)A3B3]형태 착물에 대한 자기모멘트를 계산하는 새로운 방법을 발전시켰다. [A 와 B = O, Cl, N, F 또는 Br]. 이 방법에 의하여 계산한 자기모멘트가 실험치와 비교적 잘 일치한다. 일그러진 팔면체 [V(Ⅲ)A3B3]형태 착물의 계산한 자기모멘트는 tetragonal distortion의 크기가 증가함에 따라 감소한다. 자기모멘트에 대한 k (orbital reduction factor), ζ' 및 온도의 영향을 또한 고찰하였다. 쌍극자모멘트 및 편극율에 대한 3T1 분자궤도함수의 기여분을 계산하는 새로운 방법을 발전시켰다. 이 방법에 의하여 계산한 3T1 분자궤도함수의 기여분은 합리적인 범위안에 들었다.

A method for calulation of the magnetic moments for both octahedral and distorted octahedral [V(Ⅲ)A3B3] type complexes, all with t22 configuration, has been developed [A and B = O, Cl, N, F or Br]. The calculated magnetic moments by this method are in reasonable agreements with the experimental values. The calculated magnetic moments for distorted octahedral [V(Ⅲ)A3B3] type complexes decrease as the extent of tetragonal distortion increases.The effects of k (orbital reduction faction factor), ζ' and temperature on the magnetic moments are also investigated.A new method for calculation of the contribution of 3T1 molecular orbitals to the dipole moment and polarizability has also developed. The calculated contribution of 3T1 molecular orbitals falls in the reasonable range of values.
Page
 269 - 279
Full Text
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