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Title: Conformational effect of dicyclo-hexano-18-crown-6 on isotopic fractionation of zinc: DFT approach

Generalized gradient approximated BP86 density functional employing triple zeta valence plus polarization (TZVP) basis set has been used to compute the reduced partition function ratio and isotopic separation factor for zinc isotopes. The isotopic separation factor was found to be in good agreement with the experimental results. The isotopic separation factor was found to depend on the conformation of the crown ether ligand. The trans-trans conformation shows the highest fractionation compared to cis-cis conformer. The present theoretical results can thus be used to plan the isotope separation experiments.
Authors:
; ; ; ;  [1]
  1. Chemical Engineering Division, Chemical Engineering Group, Bhabha Atomic Research Centre, Mumbai-400085 (India)
Publication Date:
OSTI Identifier:
22269228
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; APPROXIMATIONS; CROWN ETHERS; DENSITY FUNCTIONAL METHOD; FRACTIONATION; ISOTOPE SEPARATION; LIGANDS; PARTITION FUNCTIONS; POLARIZATION; ZINC; ZINC ISOTOPES