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SM ISO690:2012 BUDNIKOV, S., SHKURPELO, Anatolie, PELYAKH, M.. Nature of the Chemical Bond and the Mutual Influence of Ligands in Co(III) Dioximinates. In: Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya, 2001, vol. 27, pp. 407-413. ISSN -. DOI: https://doi.org/10.1023/A:1011391809690 |
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Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya | ||||||
Volumul 27 / 2001 / ISSN - /ISSNe 1070-3284 | ||||||
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DOI:https://doi.org/10.1023/A:1011391809690 | ||||||
Pag. 407-413 | ||||||
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The results of MWG calculations of the electronic structures of real Co(III) complexes [Co(HD)2L1L2]n were used to analyze the electron density distribution and to determine the charges on atoms and configurations, where n is the charge of the complex and HD is the acid residue of dimethylglyoxime (H2D); L1 = NH3 at L2 = NH3, Cl-, Br-, or I- and L1 = L2 = Cl- and L1 = H2O or NO2- at L2 = NO2-, with self-consistency over all atoms of the system and over d, s, and p configurations of cobalt. The mutual influence of the ligands (trans- and cis-) was shown to be determined by the atomic charges and bond orders on the axial coordinate and in the equatorial plane of the complex. The following order of the trans-effect was proposed: I- > Br- > Cl- > NO2- > NH3 > H2O. The effects of the electronic factors on distorsion and conformational processes in the complexes were discussed |
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