|
|||||
|
|
Dependence of the extraction capacity of neutral bidentate organophosphorus compounds on their structure: a quantum chemical study |
|
| Authors: | S K Sudarushkin V P Morgalyuk I G Tananaev L A Gribov B F Myasoedov |
| Institution: | (1) V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, 19 ul. Kosygina, 119991 Moscow, Russian Federation |
| 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. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 609–615, April, 2006. |
| Keywords: | spent nuclear fuel fractionation extraction organophosphorus compounds quantum chemical calculations molecular electrostatic potential torsion angle effective charge complexation functional group “ anomalous aryl strengthening” effect |
| 本文献已被 SpringerLink 等数据库收录！ | |