Parity violating energy difference for mirror conformers of DABCO linker between two M2+ cations (M = Zn, Cd, and Hg)

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Abstract

We have studied the potential energy surface of [M2DABCO]4+ cations (M = Zn, Cd, and Hg), which are considered as a model for the DABCO linker in metal-organic frameworks, a new prospective class of materials. Relativistic four-component and two-component calculations of parity violating energy difference (PVED) for twisted isomers of [M2DABCO]4+ cations have been performed. The right-twisted conformers of [M2DABCO]4+ are more stable than the left-twisted ones. The increase in PVED with the nuclear charge of the transition metal atom M (ZM) is discussed.

Original languageEnglish
Article number214302
Number of pages6
JournalJournal of Chemical Physics
Volume149
Issue number21
DOIs
Publication statusPublished - 7 Dec 2018

Keywords

  • AB-INITIO
  • MOF
  • NI
  • CO
  • CU

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