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Russian Chemical Bulletin

, Volume 55, Issue 4, pp 632–638 | Cite as

Dependence of the extraction capacity of neutral bidentate organophosphorus compounds on their structure: a quantum chemical study

  • S. K. Sudarushkin
  • V. P. Morgalyuk
  • I. G. Tananaev
  • L. A. Gribov
  • B. F. Myasoedov
Article

Abstract

Correlations between the extraction capacities and molecular structures of organophosphorus compounds (reagents for extraction of transplutonium elements from spent nuclear fuel) were studied using a quantum chemical approach. The results of calculations are in qualitative agreement with experimental data. The approach proposed can be used for analysis of the extraction properties of all classes of organophosphorus compounds and also for prediction of the most efficient organophosphorus extragents with preset properties.

Key words

spent nuclear fuel fractionation extraction organophosphorus compounds quantum chemical calculations molecular electrostatic potential torsion angle effective charge complexation functional group “anomalous aryl strengthening” effect 

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Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  • S. K. Sudarushkin
    • 1
  • V. P. Morgalyuk
    • 1
  • I. G. Tananaev
    • 1
  • L. A. Gribov
    • 1
  • B. F. Myasoedov
    • 1
  1. 1.V. I. Vernadsky Institute of Geochemistry and Analytical ChemistryRussian Academy of SciencesMoscowRussian Federation

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