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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 2
February 20, 1986 

Calculation of the Dipole Moments for the Coordination Compounds with Organic Ligands such as (C2H5)2SO, (C6H5)2SO, (C6H5)2SeO, (C6H5)3AsO, (C6H5)3PBCl3, and (C2H5)2OZrCl4
Sangwoon Ahn*, Hyungdoo Kim, Euisuh Park
The dipole moments for some coordination compounds with organic ligands have been calculated adopting the molecuar orbitals obtained from EHT calculation with modified technique. Adopting the molecular orbitals with the modified technique, the calculated dipole moments for all the coordination compounds with organic ligands give closer agreements with experimental values than those using the molecular orbitals obtained from EHT calculation. The calculated dipole moments suggest that (C2H5)2SO, (C6H5)2SO, and (C6H5)2SeO may have a trigonal planar structure and (C6H5)3AsO and (C6H5)3PBCl3 a square planar structure and (C2H5)2OZrCl4 may be distorted markedly. This work may also indicate that the modified technique is superior to the EHT calculation as far as the dipole moment calculation is concerned.
129 - 136
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