Calculation of energetic characteristics for the complexation of unsaturated dicarboxylic acids with cobalt(II) View Full Text


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Article Info

DATE

2014-04-17

AUTHORS

S. A. Semenov, D. V. Drobot, V. Yu. Musatova, A. D. Pomogailo, G. I. Dzhardimalieva, K. S. Kalinina

ABSTRACT

Energetic characteristics for the complexation (preorganization energy and complementarity) of unsaturated dicarboxylic acids (UDAs) toward cobalt(II) were calculated with the use of HostDesigner software developed by B. Hay and T. Firman in 2002. Maleic acid (MA), itaconic acid (IA), cis,cis-muconic acid (cis,cis-MA), and allylmalonic acid (AA) were considered as UDAs. The calculated complementarity and preorganization energy, which are characterized by RMSD parameter (root-mean-square deviation) and conformation energy, respectively, are combined in a generalized desirability function D that enables one to judge the relative values of complexation energy. In terms of D and RMSD values, UDAs are arranged in the following sequence: IA > AA > MA > cis,cis-MA. A conclusion was drawn on the determining effect of complementarity of the considered UDAs on the energy of cobalt complexation with these ligands. More... »

PAGES

345-348

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Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0036023614040184

DOI

http://dx.doi.org/10.1134/s0036023614040184

DIMENSIONS

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