• Journal of the Korean Chemical Society
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• v.22 no.4
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• pp.229-238
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• 1978

Two methods for evaluation of the dipole moment matrix elements are developed, one using the expansion method for spherical harmonics and the other the transformation method of the dipole moment matrix elements into overlap integrals for Mulliken. The numerical values of the dipole moment matrix elements evaluated by two methods are in agreement with each other.

• Journal of the Korean Chemical Society
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• v.28 no.1
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• pp.3-13
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• 1984

The trans effect of ligands on the calculated dipole moments has been investigated, choosing trans square planar $[Pt(II)Cl(PEt_3)_2X]$ type complexes. The calculated dipole moments decrease in the order H > Me > Ph > Cl which is the same as the order of decreasing the experimental dipole moments. This order is in agreement with the order of decreasing the trans effect as determined by rate of reaction. The calculated dipole moments for cis complexes are markedly higher than those for trans complexes. This is also in agreement with experimental fact. The calculated dipole moments for some of cis complexes are, however, lower than the observed values, which is different from trans complexes.

• Journal of the Korean Chemical Society
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• v.22 no.6
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• pp.357-364
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• 1978

The dipole moments for $NH_3$, HF, CO, HCHO, HCN, PO, $PO^-\;and\;H_2O$ molecules are calculated, using the method for evaluation of the dipole moment matrix elements by the expansion method for spherical harmonics. The calculated dipole moments in this work are closer to the experimental values than those of the other work.

• Journal of the Korean Chemical Society
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• v.26 no.1
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• pp.18-23
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• 1982

A new method for calculation of the the dipole moments for trigonal bipyramidal complexes has been developed in this work. Illustrative calculations are performed on a few trigonal bipyramidal complexes with the approximate molecular orbital and the valence bond method. The calculated values of the dipole moments by the approximate molecular orbital method are very close to the experimental values. The calculated dipole moments may be used to predict the geometric structure of trigonal bipyramidal complexes.

• Journal of the Korean Chemical Society
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• v.23 no.1
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• pp.1-6
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• 1979

The dipole moments for square planar and tetrahedral $[M(II)N_2S_2]$ type complexes are calculated, using the expansion method for spherical harmonics [M(II) = Co(II), Ni(II), Cu(II) or Zn(II)]. The calculated values of the dipole moments for these complexes are in the range of the experimental values. The possible structures for these complexes in benzene solution are discussed on the basis of the calculated dipole moments and the the magnetic properties.

• Journal of the Korean Chemical Society
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• v.26 no.5
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• pp.265-273
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• 1982

The effect of ${\pi}$ bonds on the calculated dipole moments for square planar and tetrahedral [M(II)$O_2S_2$]] type complexes has been investigated by two different approaches. One is the approximate molecular orbital method based on the assumption that the mixing coefficient CM of the valence basis sets for the central metal ion and the appropriate ligand orbitals is equal for all ${\sigma}$ and ${\pi}$ bonding molecular orbitals. The other is the more refined calculation based on the semiempirical LCAO-MO method. If ${\sigma}$ bonds only are assumed to be formed, the calculated dipole moments for square planar and tetrahedral complexes are lower than those of the experimental values. If the contribution of ${\pi}$ bonds to the calculated dipole moments are fully considered, the calculated dipole moments for both square planar and tetrahedral [M(II)$O_2S_2$]] type complexes are higher than the experimental values. However if ${\pi}$ bonds are assumed to be delocalzed, the calculated dipole moments for tetrahedral [M(II$O_2S_2$]] type complexes fall in the range of the experimental values, but those for square planar complexes deviate from the experimental values. These results suggest that [M(II)$O_2S_2$]] type complexes may have the tetrahedral structure in inert solvent solution. This structure is in agreement with the experimental one. The calculated dipole moments for tetrahedral [M(II)$O_2S_2$]] type complexes indicate that the contribution of ${\pi}$ bonds to the calculated dipole moments may not be neglected.

• Journal of the Korean Chemical Society
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• v.23 no.4
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• pp.198-205
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• 1979

A valence bond method of calculation of the dipole moments for octahedral $(M(III)0_3S_3)$ type complexes are developed, using $d^2sp^3 $hybrid orbitals of the central metal ions and the single basis set orbital of ligands. (M (III) =V (III), Cr (III), Mn (III), Fe (III), Co (III), Ru (III), Rh (III) and OS (III)). In this method the mixing coefficient of the valence basis sets for the central metal ion with the appropriate ligand orbitals is not required to be the same, differently from the molecular orbital method. The valence bond method is much more easier to calculate the dipole moments for octahedral complexes than the approximate molecular orbital method and the calculated results are also in the range of the experimental vaues.

• Journal of the Korean Chemical Society
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• v.23 no.2
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• pp.59-64
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• 1979

The dipole moments for octahedral $[M(II)Cl_2N_2O_2]$, square planar and tetrahedral $[Pd(II)X_2Y_2]$ type complexes are calculated, using the approximate molecular orbital theory [M(II) = Ni(II) or Co(II), X = N and Y = O or S]. The calculated dipole moments for these complexes are in reasonable agreement with the experimental values. The possible structures for these complexes are investigated on the basis of the calculated dipole moments.

• Journal of the Korean Chemical Society
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• v.25 no.2
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• pp.61-66
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• 1981

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.

• Journal of the Korean Chemical Society
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• v.22 no.5
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• pp.295-303
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• 1978

The dipole moments for octahedral [Co(III)-$O_3N_3$], tetrahedral [M(II)-$O_2N_2$] and square planar [M(II)-$O_2N_2$] types complexes are calculated by the expansion method for spherical harmonics using the valence basis sets for the central metal ion and the single basis set orbital ($2p_z$) for ligands. The calculated dipole moments for these complexes are in agreement with the experimental values.